NPASS drugs

Drug Information

Drug ID:	NPD7893
Drug Name:
Molecular Formula:	C34H47NO4
Canonical SMILES:	CCCCc1oc2c(c1C(=O)c1ccc(cc1)CCCN(CCCC)CCCC)cc(cc2)C(=O)OC(C)C
Standard InCHI:	InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
Standard InCHIKey:	ZCENNVQCOZQSGH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7893

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	211
0.1-0.2	1061
0.2-0.3	2438
0.3-0.4	6413
0.4-0.5	6800
0.5-0.6	5166
0.6-0.7	6813
0.7-0.8	1982
0.8-0.85	6
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	0.8084	NPC10429
Intermediate Similarity	0.8072	NPC472406
Intermediate Similarity	0.8072	NPC144010
Intermediate Similarity	0.8012	NPC115432
Intermediate Similarity	0.8012	NPC260296
Intermediate Similarity	0.8	NPC198427
Intermediate Similarity	0.7964	NPC148423
Intermediate Similarity	0.7964	NPC191104
Intermediate Similarity	0.7964	NPC135303
Intermediate Similarity	0.7953	NPC244750

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Drug Structure

NPD7893 OpenBabel08211712032D 39 41 0 0 0 0 0 0 0 0999 V2000 -3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -10.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -9.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -9.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -8.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -8.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -5.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -6.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 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 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -7.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -4.4781 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 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 26 2 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 35 1 0 0 0 0 22 35 1 0 0 0 0 23 35 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 39 1 0 0 0 0 31 32 2 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001864
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9807128
ChEBI
CAS Number

Drug Properties

Molecular Weight	533.35
ALogP	-1.9529
MLogP	4.65
XLogP	10.075
HDA	4
HBD	0
Rotatable Bonds	23
TPSA	59.75
RO5 Violation	2