NPASS drugs

Drug Information

Drug ID:	NPD7075
Drug Name:	ablukast
Molecular Formula:	C28H34O8
Canonical SMILES:	CCCc1c(OCCCCCOc2cc3OC(CCc3cc2C(=O)C)C(=O)O)ccc(c1O)C(=O)C
Standard InCHI:	InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
Standard InCHIKey:	FGGYJWZYDAROFF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7075

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	272
0.1-0.2	1074
0.2-0.3	2187
0.3-0.4	4877
0.4-0.5	7402
0.5-0.6	3645
0.6-0.7	3463
0.7-0.8	4224
0.8-0.85	2033
0.85-0.9	1439
0.9-0.95	273
0.95-1	1

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	0.9536	NPC293286
High Similarity	0.947	NPC243171
High Similarity	0.947	NPC35567
High Similarity	0.947	NPC138288
High Similarity	0.947	NPC171651
High Similarity	0.9412	NPC10754
High Similarity	0.9412	NPC215917
High Similarity	0.9412	NPC20530
High Similarity	0.9404	NPC278476
High Similarity	0.9404	NPC319910

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Drug Structure

NPD7075 OpenBabel08211711362D 38 40 0 0 1 0 0 0 0 0999 V2000 9.5263 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 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 9.5263 -4.5000 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 5.1962 -3.0000 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 8.6603 -4.0000 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 6.0622 -5.5000 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 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 -0.8660 -2.5000 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 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 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 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 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 7.7942 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 24 1 0 0 0 0 12 23 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 29 2 0 0 0 0 18 22 1 0 0 0 0 18 30 2 0 0 0 0 19 25 1 0 0 0 0 20 27 2 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 25 36 1 0 0 0 0 26 35 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016004
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.23
ALogP	-3.068
MLogP	3.66
XLogP	4.524
HDA	4
HBD	2
Rotatable Bonds	18
TPSA	119.36
RO5 Violation	1