NPASS drugs

Drug Information

Drug ID:	NPD7067
Drug Name:	Osimertinib Mesylate
Molecular Formula:	C28H33N7O2.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.C=CC(=Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)C)OC)O
Standard InCHI:	InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)
Standard InCHIKey:	FUKSNUHSJBTCFJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7067

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	553
0.1-0.2	5227
0.2-0.3	7915
0.3-0.4	12052
0.4-0.5	2438
0.5-0.6	1721
0.6-0.7	866
0.7-0.8	117
0.8-0.85	1
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	0.8276	NPC30540
Intermediate Similarity	0.7819	NPC472066
Intermediate Similarity	0.7819	NPC472031
Intermediate Similarity	0.7819	NPC472067
Intermediate Similarity	0.7778	NPC314954
Intermediate Similarity	0.7759	NPC130570
Intermediate Similarity	0.7739	NPC193267
Intermediate Similarity	0.7739	NPC213530
Intermediate Similarity	0.7737	NPC472068
Intermediate Similarity	0.7692	NPC132631

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Drug Structure

NPD7067 OpenBabel08211711362D 45 47 0 0 0 0 0 0 0 0999 V2000 2.2321 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 -3.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7707 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7488 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4180 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9398 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1308 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6090 -3.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -8.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.8966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 37 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 2 0 0 0 0 11 24 2 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 31 2 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 23 32 1 0 0 0 0 24 35 1 0 0 0 0 25 34 1 0 0 0 0 26 37 1 0 0 0 0 27 30 2 3 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 32 43 1 0 0 0 0 36 44 1 0 0 0 0 38 42 1 0 0 0 0 39 42 1 0 0 0 0 39 45 1 0 0 0 0 40 42 2 0 0 0 0 41 42 2 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	499.27
ALogP	0.519
MLogP	3.55
XLogP	4.031
HDA	8
HBD	2
Rotatable Bonds	16
TPSA	91.04
RO5 Violation	0