NPASS drugs

Drug Information

Drug ID:	NPD6053
Drug Name:	FR-182877
Molecular Formula:	C24H32O5
Canonical SMILES:	O[C@H]1[C@H](C)[C@H]([C@@H]2[C@@H]1[C@H]1[C@@H](C(=C2)C)C[C@H]2[C@@H]1C1=C3O[C@]2(C)CC[C@@H](OC1=O)[C@@H]3C)O
Standard InCHI:	InChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,20+,21-,24+/m0/s1
Standard InCHIKey:	WMRQHSFWMFGIFW-OUNSMTAHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6053

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	165
0.1-0.2	868
0.2-0.3	2839
0.3-0.4	5031
0.4-0.5	10475
0.5-0.6	5293
0.6-0.7	5024
0.7-0.8	1182
0.8-0.85	13
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	0.8241	NPC475320
Intermediate Similarity	0.8214	NPC206595
Intermediate Similarity	0.8205	NPC79579
Intermediate Similarity	0.8205	NPC474585
Intermediate Similarity	0.819	NPC153440
Intermediate Similarity	0.812	NPC270850
Intermediate Similarity	0.812	NPC305260
Intermediate Similarity	0.812	NPC5292
Intermediate Similarity	0.807	NPC126691
Intermediate Similarity	0.8067	NPC107493

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Drug Structure

NPD6053 OpenBabel08211708292D 31 36 0 0 1 0 0 0 0 0999 V2000 -3.9572 -1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 3.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 0.5865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0561 2.3598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1657 -0.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7485 0.9139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5828 -0.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7377 -0.0468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1657 0.9140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9574 1.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5829 0.9141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7913 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 1.5251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1475 2.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0001 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -0.4569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3651 1.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 2.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 2.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 0.8786 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 -6.6612 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 2.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 2 1 1 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 3 1 1 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 8 1 6 0 0 0 12 16 1 0 0 0 0 13 7 1 6 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 1 0 0 0 15 5 1 6 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008517
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.22
ALogP	-1.2438
MLogP	3.55
XLogP	2.209
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	75.99
RO5 Violation	0