NPASS drugs

Drug Information

Drug ID:	NPD6991
Drug Name:
Molecular Formula:	C28H28BrFN2O2
Canonical SMILES:	COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc(c1)F)(CCN(C)C)O)c1ccccc1)Br
Standard InCHI:	InChI=1S/C28H28BrFN2O2/c1-32(2)15-14-28(33,21-10-7-11-23(30)18-21)26(19-8-5-4-6-9-19)24-17-20-16-22(29)12-13-25(20)31-27(24)34-3/h4-13,16-18,26,33H,14-15H2,1-3H3/t26-,28-/m1/s1
Standard InCHIKey:	TZNZMTAIOJDNJP-IXCJQBJRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6991

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	374
0.1-0.2	1801
0.2-0.3	10354
0.3-0.4	4706
0.4-0.5	10022
0.5-0.6	2452
0.6-0.7	1047
0.7-0.8	134
0.8-0.85	0
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	0.776	NPC26850
Intermediate Similarity	0.7696	NPC283152
Intermediate Similarity	0.7659	NPC472111
Intermediate Similarity	0.7653	NPC66083
Intermediate Similarity	0.7644	NPC288943
Intermediate Similarity	0.7596	NPC26872
Intermediate Similarity	0.754	NPC177404
Intermediate Similarity	0.7524	NPC165349
Intermediate Similarity	0.7524	NPC118832
Intermediate Similarity	0.7524	NPC329708

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Drug Structure

NPD6991 OpenBabel08211711352D 35 38 0 0 1 0 0 0 0 0999 V2000 -1.6876 5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 3.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 1.9487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8438 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 2.9231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3753 1.9487 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 4.6107 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 5.3590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 3.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 23 2 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 25 2 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 1 0 0 0 27 31 2 0 0 0 0 27 34 1 0 0 0 0 28 14 1 6 0 0 0 28 33 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001692
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5746640
ChEBI
CAS Number

Drug Properties

Molecular Weight	522.13
ALogP	0.5114
MLogP	3.88
XLogP	8.325
HDA	3
HBD	1
Rotatable Bonds	14
TPSA	45.59
RO5 Violation	1