NPASS drugs

Drug Information

Drug ID:	NPD5869
Drug Name:	Tesevatinib
Molecular Formula:	C24H25Cl2FN4O2
Canonical SMILES:	COc1cc2c(cc1OC[C@@H]1C[C@H]3[C@@H](C1)CN(C3)C)ncnc2Nc1ccc(c(c1F)Cl)Cl
Standard InCHI:	InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13-,14-,15+
Standard InCHIKey:	HVXKQKFEHMGHSL-QKDCVEJESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5869

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	724
0.1-0.2	6712
0.2-0.3	6949
0.3-0.4	11255
0.4-0.5	3251
0.5-0.6	1674
0.6-0.7	321
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9025	NPC56271
Intermediate Similarity	0.7099	NPC472066
Intermediate Similarity	0.7099	NPC472031
Intermediate Similarity	0.7099	NPC472067
Remote Similarity	0.6958	NPC472068
Remote Similarity	0.6944	NPC130570
Remote Similarity	0.6885	NPC30540
Remote Similarity	0.6883	NPC316981
Remote Similarity	0.6855	NPC162530
Remote Similarity	0.6855	NPC266931

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Drug Structure

NPD5869 OpenBabel08211708292D 34 38 0 0 1 0 0 0 0 0999 V2000 4.6802 6.0686 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 2.5981 -0.5000 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 2.2346 3.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 2.6418 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 4.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 1.6712 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 2.6413 2.5372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9778 4.1199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8438 3.6199 0.0000 C 0 0 2 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 3.4641 0.0000 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 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 5.2026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 33 1 0 0 0 0 12 28 2 0 0 0 0 12 29 1 0 0 0 0 13 11 1 1 0 0 0 14 5 1 1 0 0 0 14 15 1 0 0 0 0 15 6 1 1 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 30 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 30 34 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	490.13
ALogP	0.6988
MLogP	3.11
XLogP	4.186
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	59.51
RO5 Violation	0