NPASS drugs

Drug Information

Drug ID:	NPD6771
Drug Name:	UR-12460
Molecular Formula:	C27H29N5O
Canonical SMILES:	N#CC(c1cccnc1C)N1CCN(CC1)C(=O)CNC(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3
Standard InCHIKey:	RJKFZZBPTCGMAY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6771

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	426
0.1-0.2	5220
0.2-0.3	14705
0.3-0.4	6213
0.4-0.5	1877
0.5-0.6	1437
0.6-0.7	785
0.7-0.8	227
0.8-0.85	0
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	0.7852	NPC166424
Intermediate Similarity	0.7852	NPC245244
Intermediate Similarity	0.7852	NPC146373
Intermediate Similarity	0.7784	NPC478184
Intermediate Similarity	0.7784	NPC94752
Intermediate Similarity	0.7784	NPC478182
Intermediate Similarity	0.7778	NPC40070
Intermediate Similarity	0.7756	NPC251722
Intermediate Similarity	0.7756	NPC314102
Intermediate Similarity	0.7643	NPC65408
Intermediate Similarity	0.764	NPC470440
Intermediate Similarity	0.7627	NPC308931
Intermediate Similarity	0.7627	NPC99939
Intermediate Similarity	0.7622	NPC470233
Intermediate Similarity	0.7616	NPC161861
Intermediate Similarity	0.7605	NPC293487
Intermediate Similarity	0.7588	NPC56233
Intermediate Similarity	0.7543	NPC11126
Intermediate Similarity	0.7529	NPC280852
Intermediate Similarity	0.75	NPC16659
Intermediate Similarity	0.7485	NPC478183
Intermediate Similarity	0.7484	NPC69914
Intermediate Similarity	0.7472	NPC467063
Intermediate Similarity	0.7472	NPC228835
Intermediate Similarity	0.747	NPC200214
Intermediate Similarity	0.747	NPC325903
Intermediate Similarity	0.7468	NPC89490
Intermediate Similarity	0.7443	NPC265710
Intermediate Similarity	0.744	NPC167635
Intermediate Similarity	0.744	NPC193740
Intermediate Similarity	0.7439	NPC477974
Intermediate Similarity	0.7436	NPC101165
Intermediate Similarity	0.7436	NPC256893
Intermediate Similarity	0.7434	NPC476322
Intermediate Similarity	0.7434	NPC27740
Intermediate Similarity	0.7421	NPC150259
Intermediate Similarity	0.7419	NPC475090
Intermediate Similarity	0.7419	NPC475105
Intermediate Similarity	0.7419	NPC329896
Intermediate Similarity	0.7419	NPC476131
Intermediate Similarity	0.7412	NPC478185
Intermediate Similarity	0.7412	NPC194881
Intermediate Similarity	0.7407	NPC20144
Intermediate Similarity	0.7399	NPC91895
Intermediate Similarity	0.7399	NPC116961
Intermediate Similarity	0.7396	NPC56765
Intermediate Similarity	0.7396	NPC221786
Intermediate Similarity	0.7396	NPC474880
Intermediate Similarity	0.7396	NPC475990
Intermediate Similarity	0.7394	NPC321911
Intermediate Similarity	0.7391	NPC279081
Intermediate Similarity	0.7386	NPC240088
Intermediate Similarity	0.7386	NPC473380
Intermediate Similarity	0.7356	NPC201634
Intermediate Similarity	0.7351	NPC182570
Intermediate Similarity	0.7351	NPC265605
Intermediate Similarity	0.7351	NPC48564
Intermediate Similarity	0.7333	NPC469811
Intermediate Similarity	0.7333	NPC133003
Intermediate Similarity	0.7333	NPC201380
Intermediate Similarity	0.7333	NPC179787
Intermediate Similarity	0.7329	NPC110126
Intermediate Similarity	0.7329	NPC316811
Intermediate Similarity	0.7329	NPC315348
Intermediate Similarity	0.7329	NPC88097
Intermediate Similarity	0.7329	NPC73767
Intermediate Similarity	0.7329	NPC32002
Intermediate Similarity	0.7325	NPC471322
Intermediate Similarity	0.7321	NPC476219
Intermediate Similarity	0.7317	NPC314372
Intermediate Similarity	0.7315	NPC240136
Intermediate Similarity	0.7315	NPC297486
Intermediate Similarity	0.7315	NPC471402
Intermediate Similarity	0.7308	NPC213629
Intermediate Similarity	0.7301	NPC190296
Intermediate Similarity	0.7299	NPC32534
Intermediate Similarity	0.7293	NPC141612
Intermediate Similarity	0.7293	NPC17273
Intermediate Similarity	0.7293	NPC135601
Intermediate Similarity	0.7288	NPC157583
Intermediate Similarity	0.7284	NPC469761
Intermediate Similarity	0.7284	NPC469783
Intermediate Similarity	0.7284	NPC469780
Intermediate Similarity	0.7284	NPC469767
Intermediate Similarity	0.7284	NPC230002
Intermediate Similarity	0.7284	NPC469768
Intermediate Similarity	0.7284	NPC469784
Intermediate Similarity	0.7284	NPC469779
Intermediate Similarity	0.7283	NPC216550
Intermediate Similarity	0.7278	NPC476464
Intermediate Similarity	0.7273	NPC63545
Intermediate Similarity	0.7267	NPC21174
Intermediate Similarity	0.7267	NPC271797
Intermediate Similarity	0.7267	NPC91958
Intermediate Similarity	0.7267	NPC317105
Intermediate Similarity	0.7263	NPC317701
Intermediate Similarity	0.7255	NPC290094
Intermediate Similarity	0.7255	NPC46358
Intermediate Similarity	0.7253	NPC17059
Intermediate Similarity	0.7251	NPC229173
Intermediate Similarity	0.7246	NPC53947
Intermediate Similarity	0.7246	NPC24678
Intermediate Similarity	0.7246	NPC105818
Intermediate Similarity	0.7239	NPC469766
Intermediate Similarity	0.7235	NPC469897
Intermediate Similarity	0.7229	NPC470111
Intermediate Similarity	0.7213	NPC103119
Intermediate Similarity	0.7212	NPC86288
Intermediate Similarity	0.7212	NPC467188
Intermediate Similarity	0.7209	NPC470203
Intermediate Similarity	0.7209	NPC225018
Intermediate Similarity	0.7208	NPC470731
Intermediate Similarity	0.7205	NPC105127
Intermediate Similarity	0.7205	NPC84911
Intermediate Similarity	0.7202	NPC472260
Intermediate Similarity	0.72	NPC194411
Intermediate Similarity	0.7193	NPC135141
Intermediate Similarity	0.7193	NPC206819
Intermediate Similarity	0.7193	NPC92796
Intermediate Similarity	0.7193	NPC41257
Intermediate Similarity	0.7193	NPC318065
Intermediate Similarity	0.7191	NPC237188
Intermediate Similarity	0.719	NPC329825
Intermediate Similarity	0.7182	NPC165495
Intermediate Similarity	0.7182	NPC477003
Intermediate Similarity	0.7181	NPC34837
Intermediate Similarity	0.7179	NPC471313
Intermediate Similarity	0.7179	NPC471311
Intermediate Similarity	0.7175	NPC469938
Intermediate Similarity	0.7169	NPC288838
Intermediate Similarity	0.7168	NPC476446
Intermediate Similarity	0.7168	NPC469813
Intermediate Similarity	0.7168	NPC78375
Intermediate Similarity	0.716	NPC281094
Intermediate Similarity	0.716	NPC73952
Intermediate Similarity	0.716	NPC469760
Intermediate Similarity	0.716	NPC469786
Intermediate Similarity	0.716	NPC169433
Intermediate Similarity	0.716	NPC469765
Intermediate Similarity	0.716	NPC259644
Intermediate Similarity	0.716	NPC25008
Intermediate Similarity	0.716	NPC469763
Intermediate Similarity	0.7152	NPC282398
Intermediate Similarity	0.7151	NPC470204
Intermediate Similarity	0.7151	NPC122141
Intermediate Similarity	0.7151	NPC12649
Intermediate Similarity	0.7143	NPC325252
Intermediate Similarity	0.7143	NPC63751
Intermediate Similarity	0.7143	NPC261195
Intermediate Similarity	0.7143	NPC29886
Intermediate Similarity	0.7143	NPC96102
Intermediate Similarity	0.7135	NPC236711
Intermediate Similarity	0.7135	NPC473763
Intermediate Similarity	0.7135	NPC286427
Intermediate Similarity	0.7135	NPC117244
Intermediate Similarity	0.7129	NPC476817
Intermediate Similarity	0.7127	NPC470205
Intermediate Similarity	0.7126	NPC21605
Intermediate Similarity	0.7118	NPC80597
Intermediate Similarity	0.7118	NPC75540
Intermediate Similarity	0.7118	NPC70922
Intermediate Similarity	0.7118	NPC212376
Intermediate Similarity	0.7118	NPC211572
Intermediate Similarity	0.7115	NPC169625
Intermediate Similarity	0.7115	NPC202957
Intermediate Similarity	0.7108	NPC159856
Intermediate Similarity	0.709	NPC265576
Intermediate Similarity	0.709	NPC171317
Intermediate Similarity	0.7081	NPC231536
Intermediate Similarity	0.7081	NPC198988
Intermediate Similarity	0.7079	NPC471579
Intermediate Similarity	0.7079	NPC37423
Intermediate Similarity	0.7079	NPC275305
Intermediate Similarity	0.7079	NPC327095
Intermediate Similarity	0.7079	NPC312942
Intermediate Similarity	0.7076	NPC51054
Intermediate Similarity	0.7072	NPC191415
Intermediate Similarity	0.7066	NPC478186
Intermediate Similarity	0.7059	NPC138842
Intermediate Similarity	0.7059	NPC251391
Intermediate Similarity	0.7056	NPC248462
Intermediate Similarity	0.7053	NPC220797
Intermediate Similarity	0.7053	NPC474318
Intermediate Similarity	0.7053	NPC475914
Intermediate Similarity	0.7053	NPC268744
Intermediate Similarity	0.7053	NPC153123
Intermediate Similarity	0.7053	NPC201266
Intermediate Similarity	0.7052	NPC44773
Intermediate Similarity	0.7052	NPC215584
Intermediate Similarity	0.7052	NPC81229
Intermediate Similarity	0.7052	NPC255229
Intermediate Similarity	0.7049	NPC15102
Intermediate Similarity	0.7044	NPC40455
Intermediate Similarity	0.7043	NPC476460
Intermediate Similarity	0.7041	NPC473878
Intermediate Similarity	0.7039	NPC143603
Intermediate Similarity	0.7039	NPC474958
Intermediate Similarity	0.7035	NPC216643
Intermediate Similarity	0.7035	NPC129721
Intermediate Similarity	0.703	NPC63157

Drug Structure

NPD6771 OpenBabel08211710072D 34 37 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 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 7.7942 -0.5000 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 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 4.3301 1.5000 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 2.5981 -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 0.8660 -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 9.5263 1.5000 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 2.5981 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 2.5981 -2.5000 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 7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 29 2 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 32 1 0 0 0 0 19 25 1 0 0 0 0 19 28 3 0 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 27 30 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003894
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	439.24
ALogP	-0.9307
MLogP	3.77
XLogP	5.606
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	72.26
RO5 Violation	1