NPASS drugs

Drug Information

Drug ID:	NPD8026
Drug Name:	CR-665
Molecular Formula:	C36H49N9O4
Canonical SMILES:	CCCC[C@H](C(=N[C@@H](C(=NCc1ccncc1)O)CCCNC(=N)N)O)N=C([C@H](N=C([C@@H](Cc1ccccc1)N)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28-,29-,30-,31-/m1/s1
Standard InCHIKey:	DBOGGOVKHSCMNB-OMRVPHBLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8026

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	256
0.1-0.2	1931
0.2-0.3	11294
0.3-0.4	12275
0.4-0.5	2235
0.5-0.6	1772
0.6-0.7	954
0.7-0.8	170
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8036	NPC314603
Intermediate Similarity	0.8013	NPC471322
Intermediate Similarity	0.8012	NPC160105
Intermediate Similarity	0.7987	NPC471311
Intermediate Similarity	0.7987	NPC471313
Intermediate Similarity	0.7964	NPC63751
Intermediate Similarity	0.7798	NPC49954
Intermediate Similarity	0.7798	NPC474561
Intermediate Similarity	0.7791	NPC59269
Intermediate Similarity	0.7744	NPC80597
Intermediate Similarity	0.7744	NPC211572
Intermediate Similarity	0.7744	NPC70922
Intermediate Similarity	0.7744	NPC212376
Intermediate Similarity	0.7744	NPC75540
Intermediate Similarity	0.7725	NPC282231
Intermediate Similarity	0.7683	NPC469760
Intermediate Similarity	0.7683	NPC469763
Intermediate Similarity	0.7683	NPC25008
Intermediate Similarity	0.7683	NPC259644
Intermediate Similarity	0.7683	NPC469786
Intermediate Similarity	0.7683	NPC73952
Intermediate Similarity	0.7683	NPC469765
Intermediate Similarity	0.7679	NPC78375
Intermediate Similarity	0.7679	NPC469813
Intermediate Similarity	0.7679	NPC476446
Intermediate Similarity	0.7667	NPC473342
Intermediate Similarity	0.7667	NPC477167
Intermediate Similarity	0.7665	NPC279918
Intermediate Similarity	0.7662	NPC324611
Intermediate Similarity	0.7662	NPC101165
Intermediate Similarity	0.7582	NPC89490
Intermediate Similarity	0.7574	NPC194640
Intermediate Similarity	0.7545	NPC469762
Intermediate Similarity	0.7532	NPC471312
Intermediate Similarity	0.7532	NPC475090
Intermediate Similarity	0.7532	NPC475105
Intermediate Similarity	0.7532	NPC329896
Intermediate Similarity	0.75	NPC146373
Intermediate Similarity	0.75	NPC166424
Intermediate Similarity	0.75	NPC245244
Intermediate Similarity	0.7485	NPC54988
Intermediate Similarity	0.7485	NPC469785
Intermediate Similarity	0.7473	NPC304187
Intermediate Similarity	0.7473	NPC477166
Intermediate Similarity	0.7471	NPC311276
Intermediate Similarity	0.744	NPC129721
Intermediate Similarity	0.7434	NPC27740
Intermediate Similarity	0.743	NPC15102
Intermediate Similarity	0.7412	NPC470203
Intermediate Similarity	0.7407	NPC473376
Intermediate Similarity	0.7389	NPC94752
Intermediate Similarity	0.7386	NPC248454
Intermediate Similarity	0.7371	NPC469938
Intermediate Similarity	0.7368	NPC290094
Intermediate Similarity	0.7358	NPC320968
Intermediate Similarity	0.7353	NPC470204
Intermediate Similarity	0.7341	NPC201700
Intermediate Similarity	0.7326	NPC471178
Intermediate Similarity	0.732	NPC476322
Intermediate Similarity	0.7317	NPC314372
Intermediate Similarity	0.731	NPC71079
Intermediate Similarity	0.7308	NPC321708
Intermediate Similarity	0.7308	NPC476131
Intermediate Similarity	0.7308	NPC213629
Intermediate Similarity	0.7302	NPC476874
Intermediate Similarity	0.7302	NPC193761
Intermediate Similarity	0.7286	NPC473317
Intermediate Similarity	0.7283	NPC49217
Intermediate Similarity	0.7283	NPC98187
Intermediate Similarity	0.7268	NPC95783
Intermediate Similarity	0.7267	NPC162268
Intermediate Similarity	0.7267	NPC474217
Intermediate Similarity	0.7267	NPC40779
Intermediate Similarity	0.7263	NPC233936
Intermediate Similarity	0.7261	NPC69914
Intermediate Similarity	0.7256	NPC471323
Intermediate Similarity	0.7246	NPC24678
Intermediate Similarity	0.7246	NPC105818
Intermediate Similarity	0.724	NPC323927
Intermediate Similarity	0.7232	NPC267885
Intermediate Similarity	0.7226	NPC202957
Intermediate Similarity	0.7226	NPC169625
Intermediate Similarity	0.7225	NPC85918
Intermediate Similarity	0.7225	NPC477975
Intermediate Similarity	0.7222	NPC163055
Intermediate Similarity	0.7215	NPC256893
Intermediate Similarity	0.7214	NPC64216
Intermediate Similarity	0.7209	NPC124542
Intermediate Similarity	0.7209	NPC471177
Intermediate Similarity	0.7209	NPC59779
Intermediate Similarity	0.7209	NPC225018
Intermediate Similarity	0.7205	NPC251722
Intermediate Similarity	0.7205	NPC314102
Intermediate Similarity	0.7198	NPC235684
Intermediate Similarity	0.7195	NPC190296
Intermediate Similarity	0.7193	NPC230869
Intermediate Similarity	0.7184	NPC278366
Intermediate Similarity	0.7184	NPC127730
Intermediate Similarity	0.7181	NPC171317
Intermediate Similarity	0.7181	NPC473640
Intermediate Similarity	0.7179	NPC306397
Intermediate Similarity	0.7179	NPC212125
Intermediate Similarity	0.7178	NPC125597
Intermediate Similarity	0.7176	NPC285469
Intermediate Similarity	0.7175	NPC110500
Intermediate Similarity	0.7175	NPC203468
Intermediate Similarity	0.7175	NPC149155
Intermediate Similarity	0.7172	NPC477114
Intermediate Similarity	0.7169	NPC143872
Intermediate Similarity	0.7152	NPC91958
Intermediate Similarity	0.7152	NPC315320
Intermediate Similarity	0.7152	NPC282398
Intermediate Similarity	0.7151	NPC122141
Intermediate Similarity	0.7151	NPC248041
Intermediate Similarity	0.7151	NPC283219
Intermediate Similarity	0.7151	NPC126709
Intermediate Similarity	0.715	NPC54420
Intermediate Similarity	0.7143	NPC100321
Intermediate Similarity	0.7135	NPC473763
Intermediate Similarity	0.7135	NPC117244
Intermediate Similarity	0.7134	NPC469766
Intermediate Similarity	0.7124	NPC265605
Intermediate Similarity	0.7124	NPC48564
Intermediate Similarity	0.7124	NPC182570
Intermediate Similarity	0.7111	NPC300688
Intermediate Similarity	0.7108	NPC204141
Intermediate Similarity	0.7107	NPC54744
Intermediate Similarity	0.7104	NPC474707
Intermediate Similarity	0.7102	NPC194411
Intermediate Similarity	0.7095	NPC68354
Intermediate Similarity	0.7095	NPC151939
Intermediate Similarity	0.7093	NPC135141
Intermediate Similarity	0.7093	NPC92796
Intermediate Similarity	0.709	NPC265576
Intermediate Similarity	0.7086	NPC240136
Intermediate Similarity	0.7086	NPC471402
Intermediate Similarity	0.7086	NPC297486
Intermediate Similarity	0.7077	NPC162860
Intermediate Similarity	0.7073	NPC469783
Intermediate Similarity	0.7073	NPC469761
Intermediate Similarity	0.7073	NPC469768
Intermediate Similarity	0.7073	NPC469767
Intermediate Similarity	0.7073	NPC469779
Intermediate Similarity	0.7073	NPC469784
Intermediate Similarity	0.7073	NPC469780
Intermediate Similarity	0.7069	NPC97367
Intermediate Similarity	0.7068	NPC475506
Intermediate Similarity	0.7065	NPC317030
Intermediate Similarity	0.7056	NPC153980
Intermediate Similarity	0.7056	NPC213468
Intermediate Similarity	0.7056	NPC6865
Intermediate Similarity	0.7056	NPC31385
Intermediate Similarity	0.7056	NPC75726
Intermediate Similarity	0.7056	NPC75634
Intermediate Similarity	0.7056	NPC110602
Intermediate Similarity	0.7052	NPC131718
Intermediate Similarity	0.705	NPC281049
Intermediate Similarity	0.7045	NPC78020
Intermediate Similarity	0.7039	NPC143603
Intermediate Similarity	0.7037	NPC29702
Intermediate Similarity	0.7035	NPC469897
Intermediate Similarity	0.7031	NPC155143
Intermediate Similarity	0.7027	NPC173028
Intermediate Similarity	0.7027	NPC65215
Intermediate Similarity	0.7024	NPC477974
Intermediate Similarity	0.7022	NPC477976
Intermediate Similarity	0.7011	NPC16667
Intermediate Similarity	0.7006	NPC159856
Intermediate Similarity	0.7005	NPC72956
Intermediate Similarity	0.7	NPC84827
Intermediate Similarity	0.7	NPC14113
Intermediate Similarity	0.7	NPC145885
Intermediate Similarity	0.7	NPC470233
Remote Similarity	0.6995	NPC165495
Remote Similarity	0.6995	NPC108011
Remote Similarity	0.6994	NPC56765
Remote Similarity	0.699	NPC478158
Remote Similarity	0.6983	NPC329688
Remote Similarity	0.6983	NPC275305
Remote Similarity	0.6983	NPC37423
Remote Similarity	0.6983	NPC189812
Remote Similarity	0.6973	NPC204565
Remote Similarity	0.6968	NPC329825
Remote Similarity	0.6963	NPC293917
Remote Similarity	0.6961	NPC248462
Remote Similarity	0.6959	NPC27802
Remote Similarity	0.6959	NPC325903
Remote Similarity	0.6957	NPC188387
Remote Similarity	0.6957	NPC280290
Remote Similarity	0.6957	NPC163421
Remote Similarity	0.6949	NPC317430
Remote Similarity	0.6947	NPC227582
Remote Similarity	0.6944	NPC203754
Remote Similarity	0.6944	NPC150048
Remote Similarity	0.6941	NPC53947
Remote Similarity	0.694	NPC472110
Remote Similarity	0.694	NPC472109
Remote Similarity	0.6939	NPC314957
Remote Similarity	0.6936	NPC212742
Remote Similarity	0.6936	NPC193740

Drug Structure

NPD8026 OpenBabel08211712032D 59 61 0 0 1 0 0 0 0 0999 V2000 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -6.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 25 2 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 17 20 1 0 0 0 0 17 27 2 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 41 1 0 0 0 0 20 40 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 28 22 1 1 0 0 0 28 32 1 0 0 0 0 28 37 1 0 0 0 0 29 16 1 1 0 0 0 29 33 1 0 0 0 0 29 43 1 0 0 0 0 30 15 1 1 0 0 0 30 34 1 0 0 0 0 30 44 1 0 0 0 0 31 23 1 6 0 0 0 31 35 1 0 0 0 0 31 45 1 0 0 0 0 32 45 2 3 0 0 0 32 46 1 0 0 0 0 33 42 2 3 0 0 0 33 47 1 0 0 0 0 34 43 2 3 0 0 0 34 48 1 0 0 0 0 35 44 2 3 0 0 0 35 49 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 36 41 1 0 0 0 0 37 50 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 39 54 1 0 0 0 0 41 55 1 0 0 0 0 46 56 1 0 0 0 0 47 57 1 0 0 0 0 48 58 1 0 0 0 0 49 59 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013637
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	671.39
ALogP	-3.6391
MLogP	3.99
XLogP	7.989
HDA	13
HBD	8
Rotatable Bonds	28
TPSA	231.17
RO5 Violation	4