NPASS drugs

Drug Information

Drug ID:	NPD7038
Drug Name:	Bitolterol Mesylate
Molecular Formula:	C28H31NO5.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)C(CNC(C)(C)C)O
Standard InCHI:	InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)
Standard InCHIKey:	HODFCFXCOMKRCG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7038

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	172
0.1-0.2	855
0.2-0.3	2491
0.3-0.4	7252
0.4-0.5	5615
0.5-0.6	4174
0.6-0.7	9455
0.7-0.8	873
0.8-0.85	3
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	0.8129	NPC158900
Intermediate Similarity	0.8024	NPC182119
Intermediate Similarity	0.8	NPC473090
Intermediate Similarity	0.7901	NPC473562
Intermediate Similarity	0.7892	NPC17760
Intermediate Similarity	0.7889	NPC329816
Intermediate Similarity	0.7886	NPC35345
Intermediate Similarity	0.787	NPC476394
Intermediate Similarity	0.787	NPC98809
Intermediate Similarity	0.7865	NPC227683

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Drug Structure

NPD7038 OpenBabel08211711352D 42 43 0 0 1 0 0 0 0 0999 V2000 11.0263 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 18 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 35 39 1 0 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 37 39 2 0 0 0 0 38 39 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	461.22
ALogP	1.2159
MLogP	3.88
XLogP	8.419
HDA	4
HBD	2
Rotatable Bonds	16
TPSA	84.86
RO5 Violation	1