NPASS drugs

Drug Information

Drug ID:	NPD6968
Drug Name:	Bgt-226
Molecular Formula:	C28H25F3N6O2.C4H4O4
Canonical SMILES:	OC(=O)/C=CC(=O)O.COc1ccc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1c1ccc(c(c1)C(F)(F)F)N1CCNCC1)C
Standard InCHI:	InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InCHIKey:	YUXMAKUNSXIEKN-BTJKTKAUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6968

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	575
0.1-0.2	4072
0.2-0.3	8795
0.3-0.4	11971
0.4-0.5	2622
0.5-0.6	1678
0.6-0.7	1070
0.7-0.8	107
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	0.7844	NPC123976
Intermediate Similarity	0.7844	NPC167860
Intermediate Similarity	0.7841	NPC314954
Intermediate Similarity	0.7808	NPC208284
Intermediate Similarity	0.7644	NPC213530
Intermediate Similarity	0.7644	NPC193267
Intermediate Similarity	0.7615	NPC285558
Intermediate Similarity	0.7593	NPC176538
Intermediate Similarity	0.7564	NPC295228
Intermediate Similarity	0.7558	NPC232727

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Drug Structure

NPD6968 OpenBabel08211711352D 50 54 0 0 0 0 0 0 0 0999 V2000 9.4174 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -8.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -6.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -7.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -3.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 -5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -7.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -4.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -4.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 -1.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -5.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -6.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -4.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 -4.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -3.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -7.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 -1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -1.1420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -2.1202 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -3.7690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 -4.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -6.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 -1.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -3.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -2.5215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 -0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -7.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4203 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4203 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5543 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2863 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5543 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6883 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2863 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1524 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8222 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0184 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 39 1 0 0 0 0 3 6 2 0 0 0 0 3 17 1 0 0 0 0 4 8 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 36 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 24 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 33 2 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 34 2 0 0 0 0 25 39 1 0 0 0 0 26 37 1 0 0 0 0 27 35 1 0 0 0 0 27 37 1 0 0 0 0 27 38 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 32 48 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 45 49 1 0 0 0 0 47 50 1 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	534.20
ALogP	0.1601
MLogP	3.33
XLogP	4.596
HDA	7
HBD	1
Rotatable Bonds	10
TPSA	73.83
RO5 Violation	0