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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	75319
0.1-0.2	135139
0.2-0.3	1275
0.3-0.4	4
0.4-0.5	2
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5349	NPC313528

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	0
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