NPASS drugs

Drug Information

Drug ID:	NPD8036
Drug Name:
Molecular Formula:	C36H59N2O7P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCN=C(OC[C@@H]1CC[C@@H](O1)COP(=O)(OCC[n+]1cccc2c1cccc2)O)O
Standard InCHI:	InChI=1S/C36H59N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-36(39)42-30-33-24-25-34(45-33)31-44-46(40,41)43-29-28-38-27-20-22-32-21-17-18-23-35(32)38/h17-18,20-23,27,33-34H,2-16,19,24-26,28-31H2,1H3,(H-,37,39,40,41)/p+1/t33-,34+/m0/s1
Standard InCHIKey:	OLDMQSKCCHULOB-SZAHLOSFSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8036

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	192
0.1-0.2	1345
0.2-0.3	9196
0.3-0.4	14338
0.4-0.5	3120
0.5-0.6	1473
0.6-0.7	1083
0.7-0.8	142
0.8-0.85	1
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	0.8146	NPC62510
Intermediate Similarity	0.7806	NPC313640
Intermediate Similarity	0.7803	NPC311276
Intermediate Similarity	0.7701	NPC40779
Intermediate Similarity	0.7697	NPC469938
Intermediate Similarity	0.7674	NPC129721
Intermediate Similarity	0.7672	NPC149708
Intermediate Similarity	0.7644	NPC71079
Intermediate Similarity	0.76	NPC474217
Intermediate Similarity	0.7572	NPC469762
Intermediate Similarity	0.7558	NPC70922
Intermediate Similarity	0.7558	NPC212376
Intermediate Similarity	0.7558	NPC80597
Intermediate Similarity	0.7558	NPC211572
Intermediate Similarity	0.7558	NPC75540
Intermediate Similarity	0.7557	NPC85918
Intermediate Similarity	0.7556	NPC472122
Intermediate Similarity	0.7556	NPC24594
Intermediate Similarity	0.7514	NPC278366
Intermediate Similarity	0.7514	NPC469785
Intermediate Similarity	0.7514	NPC127730
Intermediate Similarity	0.75	NPC73952
Intermediate Similarity	0.75	NPC78375
Intermediate Similarity	0.75	NPC476446
Intermediate Similarity	0.75	NPC469765
Intermediate Similarity	0.75	NPC469760
Intermediate Similarity	0.75	NPC259644
Intermediate Similarity	0.75	NPC469786
Intermediate Similarity	0.75	NPC25008
Intermediate Similarity	0.75	NPC469813
Intermediate Similarity	0.75	NPC469763
Intermediate Similarity	0.7459	NPC203754
Intermediate Similarity	0.7459	NPC150048
Intermediate Similarity	0.7447	NPC117244
Intermediate Similarity	0.7447	NPC473763
Intermediate Similarity	0.7432	NPC472105
Intermediate Similarity	0.7432	NPC187827
Intermediate Similarity	0.7418	NPC326575
Intermediate Similarity	0.7416	NPC160105
Intermediate Similarity	0.7389	NPC470498
Intermediate Similarity	0.7377	NPC133261
Intermediate Similarity	0.7374	NPC319456
Intermediate Similarity	0.7365	NPC104483
Intermediate Similarity	0.7351	NPC472110
Intermediate Similarity	0.7351	NPC472109
Intermediate Similarity	0.7349	NPC150259
Intermediate Similarity	0.7349	NPC251722
Intermediate Similarity	0.7349	NPC314102
Intermediate Similarity	0.7348	NPC314603
Intermediate Similarity	0.7318	NPC474561
Intermediate Similarity	0.7318	NPC49954
Intermediate Similarity	0.7296	NPC46358
Intermediate Similarity	0.7283	NPC24678
Intermediate Similarity	0.7283	NPC105818
Intermediate Similarity	0.7278	NPC201700
Intermediate Similarity	0.7263	NPC477975
Intermediate Similarity	0.7258	NPC472104
Intermediate Similarity	0.7258	NPC469358
Intermediate Similarity	0.7256	NPC256893
Intermediate Similarity	0.7251	NPC314372
Intermediate Similarity	0.7247	NPC282231
Intermediate Similarity	0.7245	NPC476874
Intermediate Similarity	0.7235	NPC190296
Intermediate Similarity	0.7234	NPC235684
Intermediate Similarity	0.7228	NPC211997
Intermediate Similarity	0.7222	NPC54988
Intermediate Similarity	0.7222	NPC471313
Intermediate Similarity	0.7222	NPC471311
Intermediate Similarity	0.7207	NPC194640
Intermediate Similarity	0.7204	NPC233936
Intermediate Similarity	0.7198	NPC158129
Intermediate Similarity	0.7196	NPC328798
Intermediate Similarity	0.7193	NPC471323
Intermediate Similarity	0.7191	NPC279918
Intermediate Similarity	0.7191	NPC81229
Intermediate Similarity	0.7191	NPC255229
Intermediate Similarity	0.7189	NPC248462
Intermediate Similarity	0.7184	NPC40070
Intermediate Similarity	0.7182	NPC63751
Intermediate Similarity	0.7181	NPC280290
Intermediate Similarity	0.7179	NPC160127
Intermediate Similarity	0.7179	NPC50997
Intermediate Similarity	0.7176	NPC469766
Intermediate Similarity	0.7174	NPC134586
Intermediate Similarity	0.7173	NPC472097
Intermediate Similarity	0.7168	NPC470111
Intermediate Similarity	0.7166	NPC325093
Intermediate Similarity	0.7166	NPC139291
Intermediate Similarity	0.7166	NPC472108
Intermediate Similarity	0.7158	NPC182814
Intermediate Similarity	0.7158	NPC46413
Intermediate Similarity	0.7157	NPC193761
Intermediate Similarity	0.7151	NPC300688
Intermediate Similarity	0.7143	NPC474707
Intermediate Similarity	0.7135	NPC151939
Intermediate Similarity	0.712	NPC95783
Intermediate Similarity	0.7118	NPC469783
Intermediate Similarity	0.7118	NPC469768
Intermediate Similarity	0.7118	NPC469767
Intermediate Similarity	0.7118	NPC469780
Intermediate Similarity	0.7118	NPC469784
Intermediate Similarity	0.7118	NPC469761
Intermediate Similarity	0.7118	NPC469779
Intermediate Similarity	0.7114	NPC478158
Intermediate Similarity	0.7112	NPC71037
Intermediate Similarity	0.7111	NPC478182
Intermediate Similarity	0.7098	NPC474177
Intermediate Similarity	0.7097	NPC12649
Intermediate Similarity	0.7091	NPC315320
Intermediate Similarity	0.709	NPC163421
Intermediate Similarity	0.709	NPC188387
Intermediate Similarity	0.709	NPC318020
Intermediate Similarity	0.7087	NPC281049
Intermediate Similarity	0.7085	NPC329708
Intermediate Similarity	0.7085	NPC118832
Intermediate Similarity	0.7085	NPC165349
Intermediate Similarity	0.7085	NPC47059
Intermediate Similarity	0.7085	NPC274291
Intermediate Similarity	0.7085	NPC264166
Intermediate Similarity	0.7083	NPC127647
Intermediate Similarity	0.7079	NPC138018
Intermediate Similarity	0.7074	NPC163055
Intermediate Similarity	0.7073	NPC288349
Intermediate Similarity	0.7068	NPC65215
Intermediate Similarity	0.7068	NPC173028
Intermediate Similarity	0.7062	NPC20593
Intermediate Similarity	0.7059	NPC73767
Intermediate Similarity	0.7053	NPC94752
Intermediate Similarity	0.7052	NPC159856
Intermediate Similarity	0.705	NPC238457
Intermediate Similarity	0.7043	NPC68354
Intermediate Similarity	0.7043	NPC248454
Intermediate Similarity	0.7041	NPC470499
Intermediate Similarity	0.7039	NPC230869
Intermediate Similarity	0.7037	NPC476322
Intermediate Similarity	0.7031	NPC469501
Intermediate Similarity	0.7031	NPC469470
Intermediate Similarity	0.7022	NPC51054
Intermediate Similarity	0.702	NPC475506
Intermediate Similarity	0.7016	NPC325775
Intermediate Similarity	0.7016	NPC204565
Intermediate Similarity	0.701	NPC106937
Intermediate Similarity	0.7005	NPC100321
Remote Similarity	0.6985	NPC155143
Remote Similarity	0.6984	NPC322043
Remote Similarity	0.6984	NPC327373
Remote Similarity	0.6984	NPC48938
Remote Similarity	0.6979	NPC213629
Remote Similarity	0.6974	NPC133366
Remote Similarity	0.6971	NPC471957
Remote Similarity	0.6968	NPC15840
Remote Similarity	0.6959	NPC110126
Remote Similarity	0.6954	NPC239954
Remote Similarity	0.6954	NPC285731
Remote Similarity	0.6954	NPC473640
Remote Similarity	0.6954	NPC212213
Remote Similarity	0.6952	NPC84827
Remote Similarity	0.6952	NPC145885
Remote Similarity	0.6952	NPC14113
Remote Similarity	0.6952	NPC59269
Remote Similarity	0.6952	NPC64436
Remote Similarity	0.6947	NPC284678
Remote Similarity	0.6947	NPC228835
Remote Similarity	0.6946	NPC477548
Remote Similarity	0.6946	NPC324611
Remote Similarity	0.6944	NPC293487
Remote Similarity	0.6944	NPC135141
Remote Similarity	0.6944	NPC92796
Remote Similarity	0.6942	NPC478157
Remote Similarity	0.6941	NPC84911
Remote Similarity	0.6936	NPC20144
Remote Similarity	0.6935	NPC189812
Remote Similarity	0.6935	NPC37423
Remote Similarity	0.6935	NPC329688
Remote Similarity	0.6935	NPC275305
Remote Similarity	0.6927	NPC317030
Remote Similarity	0.6927	NPC472323
Remote Similarity	0.6923	NPC198673
Remote Similarity	0.6923	NPC102423
Remote Similarity	0.6915	NPC126709
Remote Similarity	0.6915	NPC248041
Remote Similarity	0.6915	NPC283219
Remote Similarity	0.6915	NPC213468
Remote Similarity	0.6911	NPC472107
Remote Similarity	0.6911	NPC79062
Remote Similarity	0.6906	NPC131718
Remote Similarity	0.6905	NPC471506
Remote Similarity	0.6901	NPC476492
Remote Similarity	0.6898	NPC121903
Remote Similarity	0.6898	NPC267885
Remote Similarity	0.6897	NPC314957
Remote Similarity	0.6895	NPC472444
Remote Similarity	0.6895	NPC143533
Remote Similarity	0.6888	NPC57994
Remote Similarity	0.6888	NPC289299
Remote Similarity	0.6882	NPC29886
Remote Similarity	0.6882	NPC477976
Remote Similarity	0.6882	NPC261195
Remote Similarity	0.6882	NPC313791
Remote Similarity	0.6882	NPC96102

Drug Structure

NPD8036 OpenBabel08211712032D 48 50 0 0 1 0 0 0 0 0999 V2000 10.4819 7.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 6.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6630 5.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2508 5.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8440 4.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4318 3.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0251 2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0306 2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6238 1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2226 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8213 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 -1.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 -2.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 -2.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 -4.8479 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 -1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -4.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -3.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -3.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0352 -3.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -4.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4420 -2.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 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 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 32 2 0 0 0 0 22 32 1 0 0 0 0 23 35 2 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 29 43 1 0 0 0 0 30 42 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 33 30 1 6 0 0 0 33 45 1 0 0 0 0 34 31 1 6 0 0 0 34 45 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 3 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 39 47 1 0 0 0 0 40 46 1 0 0 0 0 40 48 1 0 0 0 0 41 46 2 0 0 0 0 43 46 1 0 0 0 0 44 46 1 0 0 0 0 M CHG 1 38 1 M END $$$$

External Identifiers

TTD	DCL000958
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108045
ChEBI
CAS Number

Drug Properties

Molecular Weight	663.41
ALogP	-6.7759
MLogP	4.32
XLogP	11.531
HDA	8
HBD	2
Rotatable Bonds	30
TPSA	120.5
RO5 Violation	2