NPASS drugs

Drug Information

Drug ID:	NPD7604
Drug Name:	870086 (inhaled, asthma), GlaxoSmithKline
Molecular Formula:	C31H39F2NO6
Canonical SMILES:	N#CCOC(=O)[C@@]1(OC(=O)C2C(C2(C)C)(C)C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
Standard InCHI:	InChI=1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3/t16-,18+,19+,21+,22+,28+,29+,30+,31+/m1/s1
Standard InCHIKey:	WUBKGTSFJSEIEM-NSHBDUGJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7604

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	128
0.1-0.2	807
0.2-0.3	3005
0.3-0.4	6566
0.4-0.5	9653
0.5-0.6	4978
0.6-0.7	4451
0.7-0.8	1270
0.8-0.85	23
0.85-0.9	9
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
High Similarity	0.8718	NPC270958
High Similarity	0.8684	NPC2766
High Similarity	0.8621	NPC71348
High Similarity	0.8571	NPC118638
High Similarity	0.8547	NPC202889
High Similarity	0.8534	NPC214797
High Similarity	0.8534	NPC231589
High Similarity	0.8534	NPC118860
High Similarity	0.8509	NPC44063
Intermediate Similarity	0.8462	NPC170487

Showing 1 to 10 of 200 entries

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Drug Structure

NPD7604 OpenBabel08211712022D 41 45 0 0 1 0 0 0 0 0999 V2000 -0.8596 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 3.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -2.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -3.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -0.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.9576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9800 -2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4900 -0.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1504 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -0.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6604 -1.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2657 1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -1.9175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8302 -0.4793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4901 -1.4382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0107 0.0171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -3.4077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -3.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -2.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -0.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 0.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -2.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 34 3 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 6 0 0 0 17 35 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 1 0 0 0 19 30 1 6 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 32 1 6 0 0 0 22 30 1 1 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 37 2 0 0 0 0 24 40 1 0 0 0 0 25 38 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 28 30 1 6 0 0 0 29 31 1 6 0 0 0 30 33 1 6 0 0 0 31 25 1 1 0 0 0 31 40 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013300
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.27
ALogP	2.1435
MLogP	3.88
XLogP	4.398
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	113.69
RO5 Violation	0