NPASS drugs

Drug Information

Drug ID:	NPD6971
Drug Name:	CLX-0921
Molecular Formula:	C28H25NO7S
Canonical SMILES:	COC(=O)/C(=C/c1cc(OC)cc(c1)OC)/c1ccc(cc1)Oc1ccc(cc1)CC1SC(=O)N=C1O
Standard InCHI:	InChI=1S/C28H25NO7S/c1-33-22-12-18(13-23(16-22)34-2)14-24(27(31)35-3)19-6-10-21(11-7-19)36-20-8-4-17(5-9-20)15-25-26(30)29-28(32)37-25/h4-14,16,25H,15H2,1-3H3,(H,29,30,32)/b24-14+
Standard InCHIKey:	IVAQJHSXBVHUQT-ZVHZXABRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6971

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	154
0.1-0.2	1066
0.2-0.3	2698
0.3-0.4	7710
0.4-0.5	5326
0.5-0.6	4587
0.6-0.7	8400
0.7-0.8	949
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	0.7707	NPC223616
Intermediate Similarity	0.7625	NPC310370
Intermediate Similarity	0.7625	NPC183642
Intermediate Similarity	0.7607	NPC287275
Intermediate Similarity	0.7562	NPC71903
Intermediate Similarity	0.7546	NPC295696
Intermediate Similarity	0.7546	NPC71739
Intermediate Similarity	0.7532	NPC79332
Intermediate Similarity	0.7516	NPC170812
Intermediate Similarity	0.7516	NPC155552

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Drug Structure

NPD6971 OpenBabel08211711352D 38 41 0 0 1 0 0 0 0 0999 V2000 -8.7173 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -0.5878 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 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 -5.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -5.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -3.5878 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 2.7770 -1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 17 2 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 23 2 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 21 36 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 28 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	519.14
ALogP	0.1887
MLogP	3.55
XLogP	5.911
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	128.95
RO5 Violation	1