NPASS drugs

Drug Information

Drug ID:	NPD5646
Drug Name:	Tozasertib
Molecular Formula:	C23H28N8OS
Canonical SMILES:	CN1CCN(CC1)c1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)N=c1[nH][nH]c(c1)C
Standard InCHI:	InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
Standard InCHIKey:	GCIKSSRWRFVXBI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5646

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	577
0.1-0.2	11367
0.2-0.3	13671
0.3-0.4	2418
0.4-0.5	2212
0.5-0.6	637
0.6-0.7	8
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.694	NPC120070
Remote Similarity	0.6274	NPC469308
Remote Similarity	0.6263	NPC314557
Remote Similarity	0.62	NPC315715
Remote Similarity	0.612	NPC216159
Remote Similarity	0.6117	NPC141612
Remote Similarity	0.6117	NPC135601
Remote Similarity	0.6117	NPC17273
Remote Similarity	0.599	NPC317054
Remote Similarity	0.5979	NPC476219
Remote Similarity	0.5978	NPC75999
Remote Similarity	0.596	NPC21174
Remote Similarity	0.596	NPC271797
Remote Similarity	0.5947	NPC470440
Remote Similarity	0.5942	NPC21429
Remote Similarity	0.5941	NPC161861
Remote Similarity	0.5926	NPC320863
Remote Similarity	0.5926	NPC42483
Remote Similarity	0.5885	NPC114209
Remote Similarity	0.5829	NPC194881
Remote Similarity	0.5797	NPC16659
Remote Similarity	0.5797	NPC314281
Remote Similarity	0.5797	NPC40530
Remote Similarity	0.5795	NPC117032
Remote Similarity	0.5781	NPC204141
Remote Similarity	0.5776	NPC19170
Remote Similarity	0.5749	NPC265710
Remote Similarity	0.5744	NPC148592
Remote Similarity	0.5736	NPC476297
Remote Similarity	0.5735	NPC105758
Remote Similarity	0.5735	NPC476686
Remote Similarity	0.5735	NPC476688
Remote Similarity	0.5714	NPC469975
Remote Similarity	0.5707	NPC88121
Remote Similarity	0.5702	NPC297862
Remote Similarity	0.5702	NPC39092
Remote Similarity	0.5694	NPC477891
Remote Similarity	0.5686	NPC91895
Remote Similarity	0.5684	NPC88097
Remote Similarity	0.567	NPC71238
Remote Similarity	0.5665	NPC476817
Remote Similarity	0.566	NPC476527
Remote Similarity	0.5652	NPC136441
Remote Similarity	0.5641	NPC21605
Remote Similarity	0.5637	NPC278874
Remote Similarity	0.5634	NPC310633
Remote Similarity	0.5633	NPC177996
Remote Similarity	0.5633	NPC470731
Remote Similarity	0.5633	NPC147983
Remote Similarity	0.5625	NPC240088
Remote Similarity	0.5625	NPC473380
Remote Similarity	0.5625	NPC243850
Remote Similarity	0.5625	NPC84268
Remote Similarity	0.5622	NPC294693
Remote Similarity	0.5613	NPC476341
Remote Similarity	0.5613	NPC133003
Remote Similarity	0.5607	NPC103119
Remote Similarity	0.5602	NPC272458
Remote Similarity	0.56	NPC116555
Remote Similarity	0.56	NPC469897

Drug Structure

NPD5646 OpenBabel08211708292D 36 40 0 0 0 0 0 0 0 0999 V2000 0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -3.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 -3.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -3.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 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 -5.2437 -4.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -3.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 -3.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 15 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 28 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 18 33 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 25 2 3 0 0 0 20 29 1 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 32 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000259
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5494449
ChEBI
CAS Number

Drug Properties

Molecular Weight	464.21
ALogP	-0.0458
MLogP	2.89
XLogP	2.645
HDA	9
HBD	3
Rotatable Bonds	9
TPSA	123.08
RO5 Violation	0