NPASS drugs

Drug Information

Drug ID:	NPD1003
Drug Name:	Voxtalisib
Molecular Formula:	C13H14N6O
Canonical SMILES:	CCn1c(=O)c(cc2c1nc(=N)[nH]c2C)c1n[nH]cc1
Standard InCHI:	InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)
Standard InCHIKey:	RGHYDLZMTYDBDT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1003

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	959
0.1-0.2	11136
0.2-0.3	13812
0.3-0.4	2621
0.4-0.5	1822
0.5-0.6	518
0.6-0.7	22
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	0.6592	NPC54214
Remote Similarity	0.6467	NPC40530
Remote Similarity	0.6467	NPC314281
Remote Similarity	0.6389	NPC321915
Remote Similarity	0.6222	NPC206148
Remote Similarity	0.6183	NPC240088
Remote Similarity	0.6183	NPC473380
Remote Similarity	0.6166	NPC210123
Remote Similarity	0.615	NPC265710
Remote Similarity	0.6146	NPC6865
Remote Similarity	0.6146	NPC153980
Remote Similarity	0.6126	NPC476527
Remote Similarity	0.6121	NPC207428
Remote Similarity	0.6117	NPC16659
Remote Similarity	0.6105	NPC21429
Remote Similarity	0.6099	NPC233380
Remote Similarity	0.6098	NPC72956
Remote Similarity	0.6075	NPC97106
Remote Similarity	0.6071	NPC291517
Remote Similarity	0.6068	NPC471194
Remote Similarity	0.6068	NPC471193
Remote Similarity	0.6053	NPC270834
Remote Similarity	0.5989	NPC471655
Remote Similarity	0.5981	NPC471192
Remote Similarity	0.5976	NPC23215
Remote Similarity	0.5959	NPC63571
Remote Similarity	0.5955	NPC472260
Remote Similarity	0.5938	NPC477003
Remote Similarity	0.593	NPC174281
Remote Similarity	0.593	NPC475286
Remote Similarity	0.5895	NPC11126
Remote Similarity	0.5882	NPC476421
Remote Similarity	0.5882	NPC28096
Remote Similarity	0.5882	NPC226835
Remote Similarity	0.5882	NPC227489
Remote Similarity	0.5876	NPC100726
Remote Similarity	0.5871	NPC19696
Remote Similarity	0.5871	NPC136957
Remote Similarity	0.587	NPC476418
Remote Similarity	0.5852	NPC467188
Remote Similarity	0.5846	NPC310633
Remote Similarity	0.5838	NPC2823
Remote Similarity	0.5825	NPC99939
Remote Similarity	0.5825	NPC308931
Remote Similarity	0.582	NPC469529
Remote Similarity	0.5819	NPC143872
Remote Similarity	0.5801	NPC120070
Remote Similarity	0.58	NPC48117
Remote Similarity	0.58	NPC476526
Remote Similarity	0.58	NPC329765
Remote Similarity	0.5795	NPC111566
Remote Similarity	0.5784	NPC73687
Remote Similarity	0.5779	NPC474180
Remote Similarity	0.5779	NPC188821
Remote Similarity	0.5777	NPC471191
Remote Similarity	0.5773	NPC228835
Remote Similarity	0.5769	NPC84317
Remote Similarity	0.5765	NPC330326
Remote Similarity	0.5751	NPC472861
Remote Similarity	0.5751	NPC184932
Remote Similarity	0.5743	NPC474389
Remote Similarity	0.5723	NPC65408
Remote Similarity	0.5723	NPC125746
Remote Similarity	0.5723	NPC472288
Remote Similarity	0.5722	NPC49217
Remote Similarity	0.5714	NPC17273
Remote Similarity	0.5714	NPC135601
Remote Similarity	0.5714	NPC141612
Remote Similarity	0.5714	NPC262338
Remote Similarity	0.5714	NPC238499
Remote Similarity	0.5707	NPC136441
Remote Similarity	0.57	NPC19342
Remote Similarity	0.5699	NPC88110
Remote Similarity	0.5698	NPC105811
Remote Similarity	0.5691	NPC117032
Remote Similarity	0.568	NPC71236
Remote Similarity	0.5678	NPC476460
Remote Similarity	0.5676	NPC470680
Remote Similarity	0.5676	NPC100104
Remote Similarity	0.5676	NPC473706
Remote Similarity	0.5674	NPC324445
Remote Similarity	0.5663	NPC133003
Remote Similarity	0.5654	NPC471579
Remote Similarity	0.5654	NPC267811
Remote Similarity	0.5652	NPC473376
Remote Similarity	0.5646	NPC116555
Remote Similarity	0.5635	NPC112489
Remote Similarity	0.5628	NPC209362
Remote Similarity	0.5628	NPC75135
Remote Similarity	0.5622	NPC154478
Remote Similarity	0.5622	NPC474492
Remote Similarity	0.5606	NPC17059
Remote Similarity	0.5604	NPC70406

Drug Structure

NPD1003 OpenBabel08201723592D 23 25 0 0 0 0 0 0 0 0999 V2000 -0.9706 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.9945 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 1.4781 0.6581 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 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 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 -1.8366 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 0.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 23 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	270.12
ALogP	-0.7351
MLogP	2.12
XLogP	1.007
HDA	7
HBD	3
Rotatable Bonds	4
TPSA	97.23
RO5 Violation	0