NPASS drugs

Drug Information

Drug ID:	NPD5958
Drug Name:	BM-17.0505
Molecular Formula:	C24H29ClO3
Canonical SMILES:	OC(=O)C(Oc1ccc(cc1)C1CCCC1)CCCCCc1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C24H29ClO3/c25-21-14-10-18(11-15-21)6-2-1-3-9-23(24(26)27)28-22-16-12-20(13-17-22)19-7-4-5-8-19/h10-17,19,23H,1-9H2,(H,26,27)
Standard InCHIKey:	IBPKLRNZCCLAME-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5958

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	225
0.1-0.2	1049
0.2-0.3	2061
0.3-0.4	5439
0.4-0.5	8544
0.5-0.6	3732
0.6-0.7	9411
0.7-0.8	428
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	0.8014	NPC86087
Intermediate Similarity	0.797	NPC51345
Intermediate Similarity	0.7887	NPC241354
Intermediate Similarity	0.7862	NPC68779
Intermediate Similarity	0.7862	NPC176814
Intermediate Similarity	0.7862	NPC5310
Intermediate Similarity	0.7862	NPC4982
Intermediate Similarity	0.7862	NPC300776
Intermediate Similarity	0.7852	NPC182475
Intermediate Similarity	0.7746	NPC223807

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Drug Structure

NPD5958 OpenBabel08211708292D 29 31 0 0 1 0 0 0 0 0999 V2000 2.5981 3.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 6.0622 1.5000 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 -0.8660 0.5000 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 4.3301 1.5000 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 -1.7321 -1.0000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003689
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.18
ALogP	-1.2672
MLogP	3.66
XLogP	9.251
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	46.53
RO5 Violation	1