NPASS drugs

Drug Information

Drug ID:	NPD4848
Drug Name:	Indibulin
Molecular Formula:	C22H16ClN3O2
Canonical SMILES:	Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(=O)N=c1cc[nH]cc1
Standard InCHI:	InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28)
Standard InCHIKey:	SOLIIYNRSAWTSQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4848

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	479
0.1-0.2	3892
0.2-0.3	11885
0.3-0.4	10621
0.4-0.5	1536
0.5-0.6	1332
0.6-0.7	925
0.7-0.8	213
0.8-0.85	7
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	0.8486	NPC476460
Intermediate Similarity	0.8462	NPC477003
Intermediate Similarity	0.8287	NPC284775
Intermediate Similarity	0.8201	NPC304203
Intermediate Similarity	0.8077	NPC469529
Intermediate Similarity	0.801	NPC317701
Intermediate Similarity	0.8	NPC114637
Intermediate Similarity	0.7926	NPC133003
Intermediate Similarity	0.7917	NPC326422
Intermediate Similarity	0.7912	NPC471943

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Drug Structure

NPD4848 OpenBabel08211706322D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.8383 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 3.1315 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 2.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 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 -2.4487 -1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 2.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 26 1 0 0 0 0 16 23 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001197
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2929
ChEBI
CAS Number

Drug Properties

Molecular Weight	389.09
ALogP	-1.1102
MLogP	3.22
XLogP	4.779
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	63.46
RO5 Violation	0