NPASS drugs

Drug Information

Drug ID:	NPD7466
Drug Name:
Molecular Formula:	C30H35NO3
Canonical SMILES:	COc1ccc2c(c1)OC([C@@H]([C@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1)(C)C
Standard InCHI:	InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1
Standard InCHIKey:	XZEUAXYWNKYKPL-URLMMPGGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7466

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	178
0.1-0.2	1089
0.2-0.3	2763
0.3-0.4	9346
0.4-0.5	3852
0.5-0.6	6106
0.6-0.7	6637
0.7-0.8	909
0.8-0.85	10
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	0.8321	NPC256015
Intermediate Similarity	0.8321	NPC294156
Intermediate Similarity	0.8015	NPC172253
Intermediate Similarity	0.8015	NPC59561
Intermediate Similarity	0.8	NPC198154
Intermediate Similarity	0.8	NPC115335
Intermediate Similarity	0.8	NPC296915
Intermediate Similarity	0.8	NPC223008
Intermediate Similarity	0.8	NPC225696
Intermediate Similarity	0.8	NPC97834

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Drug Structure

NPD7466 OpenBabel08211712022D 34 38 0 0 1 0 0 0 0 0999 V2000 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -1.2976 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -1.7321 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 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 -7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 31 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 24 33 1 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 34 1 0 0 0 0 28 22 1 1 0 0 0 28 29 1 0 0 0 0 29 23 1 6 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008005; DIB005349
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	154413
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.26
ALogP	-0.4147
MLogP	4.32
XLogP	8.459
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	30.93
RO5 Violation	1