NPASS drugs

Drug Information

Drug ID:	NPD7992
Drug Name:
Molecular Formula:	C35H64N5O8PS
Canonical SMILES:	CCCCCCCCCCO[C@H](COP(=O)(OC[C@H]1O[C@H](C[C@H]1N=[N+]=[N-])n1cc(C)c(nc1=O)O)O)CSCCCCCCCCCCCC
Standard InCHI:	InChI=1S/C35H64N5O8PS/c1-4-6-8-10-12-14-15-17-19-21-23-50-28-30(45-22-20-18-16-13-11-9-7-5-2)26-46-49(43,44)47-27-32-31(38-39-36)24-33(48-32)40-25-29(3)34(41)37-35(40)42/h25,30-33H,4-24,26-28H2,1-3H3,(H,43,44)(H,37,41,42)/t30-,31-,32-,33-/m1/s1
Standard InCHIKey:	IBHARWXWOCPXCR-XEXPGFJZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7992

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	67
0.1-0.2	1888
0.2-0.3	21631
0.3-0.4	6333
0.4-0.5	886
0.5-0.6	60
0.6-0.7	22
0.7-0.8	3
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	0.7387	NPC318166
Intermediate Similarity	0.7387	NPC324516
Intermediate Similarity	0.7364	NPC327344
Remote Similarity	0.6727	NPC71339
Remote Similarity	0.6727	NPC112842
Remote Similarity	0.6696	NPC210456
Remote Similarity	0.6696	NPC163352
Remote Similarity	0.6667	NPC324390
Remote Similarity	0.6638	NPC17892
Remote Similarity	0.6638	NPC36985
Remote Similarity	0.6609	NPC322594
Remote Similarity	0.6609	NPC320249
Remote Similarity	0.6581	NPC283698
Remote Similarity	0.6581	NPC317639
Remote Similarity	0.6581	NPC73765
Remote Similarity	0.6579	NPC171116
Remote Similarity	0.6452	NPC329277
Remote Similarity	0.6372	NPC325723
Remote Similarity	0.6349	NPC149843
Remote Similarity	0.6349	NPC155087
Remote Similarity	0.6066	NPC313821
Remote Similarity	0.6053	NPC106780
Remote Similarity	0.6034	NPC43246
Remote Similarity	0.6034	NPC89051
Remote Similarity	0.6017	NPC315063
Remote Similarity	0.5909	NPC478024
Remote Similarity	0.5845	NPC313962
Remote Similarity	0.5827	NPC325750
Remote Similarity	0.5752	NPC325902
Remote Similarity	0.5714	NPC328914
Remote Similarity	0.5703	NPC314387
Remote Similarity	0.5674	NPC284651
Remote Similarity	0.5634	NPC315058

Drug Structure

NPD7992 OpenBabel08211712032D 52 53 0 0 1 0 0 0 0 0999 V2000 -5.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 3.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -6.0622 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 4.5000 0.8660 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 4.0000 1.7321 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 3.0000 1.7321 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 2.5000 0.8660 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 -3.3147 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.9250 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 2.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0349 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 -3.0029 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -4.6227 2.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -2.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -2.6939 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2215 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 3.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.4115 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 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 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 -1.8366 -0.0055 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 2.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 3.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 45 1 0 0 0 0 23 50 1 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 40 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 34 1 0 0 0 0 30 26 1 1 0 0 0 30 45 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 6 0 0 0 32 27 1 6 0 0 0 32 48 1 0 0 0 0 33 24 1 6 0 0 0 33 40 1 0 0 0 0 33 48 1 0 0 0 0 34 37 2 0 0 0 0 34 41 1 0 0 0 0 35 37 1 0 0 0 0 35 40 1 0 0 0 0 35 42 2 0 0 0 0 36 39 2 0 0 0 0 38 39 2 0 0 0 0 41 51 1 0 0 0 0 43 49 1 0 0 0 0 43 52 1 0 0 0 0 44 49 2 0 0 0 0 46 49 1 0 0 0 0 47 49 1 0 0 0 0 M CHG 2 36 -1 39 1 M END $$$$

External Identifiers

TTD	DIB006768
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	745.42
ALogP	-8.325
MLogP	3.66
XLogP	10.248
HDA	12
HBD	2
Rotatable Bonds	36
TPSA	174.59
RO5 Violation	3