NPASS drugs

Drug Information

Drug ID:	NPD7549
Drug Name:	KA-398
Molecular Formula:	C31H31F2NO5
Canonical SMILES:	COc1cc2ccc(=O)oc2cc1OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O
Standard InCHI:	InChI=1S/C31H31F2NO5/c1-37-28-19-21-3-12-30(35)39-27(21)20-29(28)38-18-2-15-34-16-13-24(14-17-34)31(36,22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23/h3-12,19-20,24,36H,2,13-18H2,1H3
Standard InCHIKey:	JRXHLMMVJSXXHZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7549

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	199
0.1-0.2	1040
0.2-0.3	2786
0.3-0.4	7998
0.4-0.5	5183
0.5-0.6	4163
0.6-0.7	7282
0.7-0.8	2219
0.8-0.85	20
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	0.8323	NPC264875
Intermediate Similarity	0.8323	NPC120774
Intermediate Similarity	0.8323	NPC163598
Intermediate Similarity	0.8144	NPC176903
Intermediate Similarity	0.8144	NPC30688
Intermediate Similarity	0.8133	NPC15577
Intermediate Similarity	0.8118	NPC268484
Intermediate Similarity	0.8095	NPC205727
Intermediate Similarity	0.8095	NPC294522
Intermediate Similarity	0.8095	NPC120426

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Drug Structure

NPD7549 OpenBabel08211712022D 40 44 0 0 0 0 0 0 0 0999 V2000 -4.3301 -1.5000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 2.5981 -1.5000 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 -0.0000 -2.0000 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 -0.5000 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 -0.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 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 -2.5981 -1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 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 2.9641 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 3.4641 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 2 0 0 0 0 5 9 2 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 2 0 0 0 0 7 11 2 0 0 0 0 7 23 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 34 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 27 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 22 31 1 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 39 1 0 0 0 0 28 29 2 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 35 2 0 0 0 0 30 39 1 0 0 0 0 31 36 1 0 0 0 0 36 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007124
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	535.22
ALogP	-0.8322
MLogP	3.99
XLogP	6.346
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	68.23
RO5 Violation	1