NPASS drugs

Drug Information

Drug ID:	NPD5892
Drug Name:	Sertindole
Molecular Formula:	C24H26ClFN4O
Canonical SMILES:	Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CCN=C1O
Standard InCHI:	InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
Standard InCHIKey:	GZKLJWGUPQBVJQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5892

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	720
0.1-0.2	7259
0.2-0.3	15754
0.3-0.4	3748
0.4-0.5	1405
0.5-0.6	1294
0.6-0.7	619
0.7-0.8	90
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8393	NPC477591
Intermediate Similarity	0.7747	NPC314919
Intermediate Similarity	0.7711	NPC32002
Intermediate Similarity	0.7711	NPC315348
Intermediate Similarity	0.7619	NPC314058
Intermediate Similarity	0.7619	NPC316018
Intermediate Similarity	0.7616	NPC40070
Intermediate Similarity	0.7602	NPC470111
Intermediate Similarity	0.759	NPC314102
Intermediate Similarity	0.759	NPC251722

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Drug Structure

NPD5892 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -3.7558 -4.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9904 -2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6303 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0122 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6521 -3.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 -4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 -1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -1.0705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8897 -4.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2994 -3.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 -2.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -2.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 -1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 -3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -4.7918 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2775 -3.4543 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 0.4158 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 -5.3649 -2.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -0.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 2 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 20 2 0 0 0 0 5 20 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 30 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000832
DrugBank	DB06144
ChEMBL	CHEMBL12713
IUPHAR/BPS	98
PharmaGKB	PA164784002
KEGG Drug	D00561
PubChem CID	60149
ChEBI	9122
CAS Number	106516-24-9

Drug Properties

Molecular Weight	440.18
ALogP	0.1392
MLogP	3.33
XLogP	5.438
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	43.48
RO5 Violation	1