NPASS drugs

Drug Information

Drug ID:	NPD7577
Drug Name:	AHR-16303B
Molecular Formula:	C31H35F2NO3
Canonical SMILES:	CC(C(=O)c1ccc(cc1)OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O)C
Standard InCHI:	InChI=1S/C31H35F2NO3/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25/h4-15,22,26,36H,3,16-21H2,1-2H3
Standard InCHIKey:	LHFTWCKXENCOHI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7577

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	154
0.1-0.2	929
0.2-0.3	2400
0.3-0.4	7599
0.4-0.5	5148
0.5-0.6	5749
0.6-0.7	8246
0.7-0.8	665
0.8-0.85	0
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	0.7718	NPC305717
Intermediate Similarity	0.7714	NPC149571
Intermediate Similarity	0.7684	NPC469437
Intermediate Similarity	0.7661	NPC129578
Intermediate Similarity	0.7595	NPC138438
Intermediate Similarity	0.7595	NPC908
Intermediate Similarity	0.7586	NPC309692
Intermediate Similarity	0.7546	NPC478189
Intermediate Similarity	0.7532	NPC266425
Intermediate Similarity	0.7517	NPC469954

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Drug Structure

NPD7577 OpenBabel08211712022D 38 41 0 0 0 0 0 0 0 0999 V2000 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 -2.5981 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 4.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.2321 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 4.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 -2.5981 1.5000 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 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 -0.8660 -0.5000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 3.0981 0.6340 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 4.0000 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 4.5981 -1.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 F 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 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 23 2 0 0 0 0 5 15 2 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 2 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 2 0 0 0 0 9 13 2 0 0 0 0 9 25 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 29 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 34 1 0 0 0 0 19 34 1 0 0 0 0 20 34 1 0 0 0 0 21 37 1 0 0 0 0 22 30 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 37 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009347
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.26
ALogP	-0.5799
MLogP	4.21
XLogP	7.139
HDA	3
HBD	1
Rotatable Bonds	15
TPSA	49.77
RO5 Violation	1