NPASS drugs

Drug Information

Drug ID:	NPD7229
Drug Name:	Fasiglifam
Molecular Formula:	C29H32O7S
Canonical SMILES:	OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C
Standard InCHI:	InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
Standard InCHIKey:	BZCALJIHZVNMGJ-HSZRJFAPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7229

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	247
0.1-0.2	1233
0.2-0.3	2180
0.3-0.4	5413
0.4-0.5	8272
0.5-0.6	3153
0.6-0.7	6238
0.7-0.8	4151
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8199	NPC142863
Intermediate Similarity	0.8024	NPC165483
Intermediate Similarity	0.8024	NPC146211
Intermediate Similarity	0.7975	NPC17101
Intermediate Similarity	0.7975	NPC77903
Intermediate Similarity	0.7964	NPC297531
Intermediate Similarity	0.7964	NPC213936
Intermediate Similarity	0.7964	NPC148938
Intermediate Similarity	0.795	NPC18211
Intermediate Similarity	0.7941	NPC177100

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Drug Structure

NPD7229 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 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 -6.9282 -0.0000 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 -7.7942 -0.5000 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 -0.8660 2.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 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 -8.1990 -3.7213 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 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 -3.0827 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 2.5000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 -2.9781 0.0000 C 0 0 2 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 -2.5981 2.5000 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 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5081 -4.6723 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 -9.4862 -4.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8389 -5.4155 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 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1479 -6.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 37 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 10 34 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 12 25 2 0 0 0 0 13 20 2 0 0 0 0 13 25 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 28 1 0 0 0 0 16 24 2 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 29 2 0 0 0 0 20 29 1 0 0 0 0 22 29 1 0 0 0 0 23 15 1 6 0 0 0 23 26 1 0 0 0 0 24 35 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 27 36 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 38 1 0 0 0 0 32 37 2 0 0 0 0 33 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002926; DIB002820
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24857286; 57339446
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.19
ALogP	-0.2539
MLogP	3.77
XLogP	6.617
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	107.51
RO5 Violation	2