NPASS drugs

Drug Information

Drug ID:	NPD7039
Drug Name:	Bitolterol
Molecular Formula:	C28H31NO5
Canonical SMILES:	Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)C(CNC(C)(C)C)O
Standard InCHI:	InChI=1S/C28H31NO5/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/h6-16,23,29-30H,17H2,1-5H3
Standard InCHIKey:	FZGVEKPRDOIXJY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7039

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

NPD7039 OpenBabel08211711352D 36 38 0 0 1 0 0 0 0 0999 V2000 1.7321 6.0000 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 3.0981 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -5.3660 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 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 -1.7321 3.0000 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 1.7321 -0.0000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -2.5000 0.0000 C 0 0 3 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002761
DrugBank	DB00901
ChEMBL	CHEMBL1201295
IUPHAR/BPS
PharmaGKB	PA448644
KEGG Drug	D00684
PubChem CID
ChEBI	3133
CAS Number	30392-40-6

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