NPASS drugs

Drug Information

Drug ID:	NPD7068
Drug Name:	Osimertinib
Molecular Formula:	C28H33N7O2
Canonical SMILES:	C=CC(=Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)C)OC)O
Standard InCHI:	InChI=1S/C28H33N7O2/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/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
Standard InCHIKey:	DUYJMQONPNNFPI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7068

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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD7068 OpenBabel08211711362D 39 42 0 0 0 0 0 0 0 0999 V2000 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 2.1160 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 0.1285 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 1.5000 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 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 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 -0.8660 -0.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007535
DrugBank	DB09330
ChEMBL	CHEMBL3353410
IUPHAR/BPS	7719
PharmaGKB
KEGG Drug
PubChem CID	71496458
ChEBI	90943
CAS Number	1421373-65-0

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