NPASS drugs

Drug Information

Drug ID:	NPD475
Drug Name:	Ladarixin
Molecular Formula:	C11H12F3NO6S2
Canonical SMILES:	C[C@@H](C(=NS(=O)(=O)C)O)c1ccc(cc1)OS(=O)(=O)C(F)(F)F
Standard InCHI:	InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1
Standard InCHIKey:	DDLPYOCJHQSVSZ-SSDOTTSWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD475

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	103
0.1-0.2	1198
0.2-0.3	3803
0.3-0.4	10130
0.4-0.5	7088
0.5-0.6	7243
0.6-0.7	1232
0.7-0.8	93
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7909	NPC107619
Intermediate Similarity	0.7778	NPC304541
Intermediate Similarity	0.7627	NPC474149
Intermediate Similarity	0.7593	NPC258219
Intermediate Similarity	0.7478	NPC178902
Intermediate Similarity	0.7477	NPC27323
Intermediate Similarity	0.7477	NPC316301
Intermediate Similarity	0.7455	NPC155908
Intermediate Similarity	0.7436	NPC231705
Intermediate Similarity	0.7434	NPC77492

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Drug Structure

NPD475 OpenBabel08201723202D 24 24 0 0 1 0 0 0 0 0999 V2000 3.0000 -1.7321 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 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 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 4.5000 0.8660 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 3.0000 -0.0000 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 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 1.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 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 6.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 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 5.5000 2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 7 1 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 9 21 1 0 0 0 0 10 15 2 3 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	375.01
ALogP	1.0899
MLogP	1.35
XLogP	1.955
HDA	6
HBD	1
Rotatable Bonds	12
TPSA	126.86
RO5 Violation	0