NPASS drugs

Drug Information

Drug ID:	NPD3242
Drug Name:	Avl-3288
Molecular Formula:	C19H15Cl2N3O2
Canonical SMILES:	Clc1ccc(cc1)N/C=C(/c1onc(c1)C)C(=O)Nc1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11-
Standard InCHIKey:	VMAKIACTLSBBIY-BOPFTXTBSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3242

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	430
0.1-0.2	5816
0.2-0.3	7741
0.3-0.4	12483
0.4-0.5	2761
0.5-0.6	1612
0.6-0.7	47
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	0.6512	NPC322064
Remote Similarity	0.6393	NPC323969
Remote Similarity	0.6355	NPC324091
Remote Similarity	0.6349	NPC477887
Remote Similarity	0.6324	NPC476460
Remote Similarity	0.6318	NPC133003
Remote Similarity	0.6286	NPC471944
Remote Similarity	0.6283	NPC119006
Remote Similarity	0.6269	NPC477003
Remote Similarity	0.6256	NPC471943
Remote Similarity	0.625	NPC473814
Remote Similarity	0.625	NPC78767
Remote Similarity	0.6244	NPC469529
Remote Similarity	0.6232	NPC202812
Remote Similarity	0.6232	NPC93390
Remote Similarity	0.6202	NPC79356
Remote Similarity	0.6202	NPC102592
Remote Similarity	0.6196	NPC136002
Remote Similarity	0.6184	NPC473821
Remote Similarity	0.6181	NPC284775
Remote Similarity	0.6174	NPC35042
Remote Similarity	0.6172	NPC74153
Remote Similarity	0.6171	NPC276657
Remote Similarity	0.6139	NPC471785
Remote Similarity	0.6131	NPC151635
Remote Similarity	0.612	NPC471164
Remote Similarity	0.6116	NPC220851
Remote Similarity	0.6105	NPC251391
Remote Similarity	0.6078	NPC240384
Remote Similarity	0.6075	NPC317701
Remote Similarity	0.6073	NPC229055
Remote Similarity	0.6073	NPC110182
Remote Similarity	0.6071	NPC471652
Remote Similarity	0.6065	NPC270918
Remote Similarity	0.6061	NPC471648
Remote Similarity	0.6053	NPC66777
Remote Similarity	0.6053	NPC471762
Remote Similarity	0.6036	NPC27041
Remote Similarity	0.6033	NPC471574
Remote Similarity	0.6027	NPC23294
Remote Similarity	0.602	NPC115232
Remote Similarity	0.602	NPC233380
Remote Similarity	0.6009	NPC192712
Remote Similarity	0.6009	NPC264285
Remote Similarity	0.6	NPC313889
Remote Similarity	0.6	NPC134848
Remote Similarity	0.6	NPC264400
Remote Similarity	0.5991	NPC183777
Remote Similarity	0.5982	NPC303951
Remote Similarity	0.5982	NPC269270
Remote Similarity	0.5979	NPC237649
Remote Similarity	0.5979	NPC300596
Remote Similarity	0.5974	NPC196718
Remote Similarity	0.5974	NPC244897
Remote Similarity	0.5973	NPC207866
Remote Similarity	0.5971	NPC141612
Remote Similarity	0.5971	NPC17273
Remote Similarity	0.5971	NPC135601
Remote Similarity	0.5963	NPC210828
Remote Similarity	0.5963	NPC86834
Remote Similarity	0.5959	NPC169586
Remote Similarity	0.5957	NPC467188
Remote Similarity	0.5956	NPC14686
Remote Similarity	0.5955	NPC209389
Remote Similarity	0.5952	NPC304203
Remote Similarity	0.5951	NPC21429
Remote Similarity	0.595	NPC252572
Remote Similarity	0.5947	NPC123906
Remote Similarity	0.5939	NPC257851
Remote Similarity	0.5939	NPC157931
Remote Similarity	0.5938	NPC295021
Remote Similarity	0.5933	NPC138370
Remote Similarity	0.5931	NPC315062
Remote Similarity	0.5931	NPC267853
Remote Similarity	0.5928	NPC308137
Remote Similarity	0.5928	NPC310211
Remote Similarity	0.5923	NPC316411
Remote Similarity	0.5922	NPC282103
Remote Similarity	0.5922	NPC295158
Remote Similarity	0.592	NPC475594
Remote Similarity	0.5918	NPC242116
Remote Similarity	0.5918	NPC214106
Remote Similarity	0.5917	NPC4687
Remote Similarity	0.5917	NPC249583
Remote Similarity	0.5913	NPC473666
Remote Similarity	0.5913	NPC221873
Remote Similarity	0.5905	NPC102593
Remote Similarity	0.5905	NPC469961
Remote Similarity	0.5904	NPC472242
Remote Similarity	0.5903	NPC16352
Remote Similarity	0.5902	NPC470205
Remote Similarity	0.5897	NPC477549
Remote Similarity	0.5896	NPC472293
Remote Similarity	0.5895	NPC105811
Remote Similarity	0.5894	NPC150308
Remote Similarity	0.5893	NPC169402
Remote Similarity	0.5892	NPC47986
Remote Similarity	0.5891	NPC475607
Remote Similarity	0.589	NPC39679
Remote Similarity	0.5888	NPC477004
Remote Similarity	0.5885	NPC70406
Remote Similarity	0.5885	NPC117032
Remote Similarity	0.588	NPC323198
Remote Similarity	0.5879	NPC162417
Remote Similarity	0.5879	NPC316104
Remote Similarity	0.5877	NPC122436
Remote Similarity	0.5874	NPC477979
Remote Similarity	0.5874	NPC116238
Remote Similarity	0.5874	NPC50562
Remote Similarity	0.5872	NPC235685
Remote Similarity	0.5865	NPC206186
Remote Similarity	0.5865	NPC278434
Remote Similarity	0.5864	NPC144691
Remote Similarity	0.5862	NPC474081
Remote Similarity	0.586	NPC2823
Remote Similarity	0.5856	NPC219087
Remote Similarity	0.5854	NPC191415
Remote Similarity	0.5854	NPC470677
Remote Similarity	0.5852	NPC254698
Remote Similarity	0.5848	NPC3207
Remote Similarity	0.5848	NPC67658
Remote Similarity	0.5847	NPC101350
Remote Similarity	0.5845	NPC241025
Remote Similarity	0.5844	NPC194740
Remote Similarity	0.5841	NPC168209
Remote Similarity	0.5837	NPC309845
Remote Similarity	0.5833	NPC472245
Remote Similarity	0.5833	NPC474041
Remote Similarity	0.5833	NPC280807
Remote Similarity	0.5829	NPC472241
Remote Similarity	0.5829	NPC472292
Remote Similarity	0.5829	NPC114637
Remote Similarity	0.5826	NPC472259
Remote Similarity	0.5825	NPC209362
Remote Similarity	0.5818	NPC41382
Remote Similarity	0.5818	NPC171787
Remote Similarity	0.5815	NPC150239
Remote Similarity	0.5815	NPC291517
Remote Similarity	0.5814	NPC472296
Remote Similarity	0.5814	NPC472297
Remote Similarity	0.5811	NPC87413
Remote Similarity	0.5808	NPC204867
Remote Similarity	0.5806	NPC204156
Remote Similarity	0.5805	NPC104712
Remote Similarity	0.5805	NPC88110
Remote Similarity	0.5802	NPC326422
Remote Similarity	0.5799	NPC477161
Remote Similarity	0.5799	NPC300156
Remote Similarity	0.5799	NPC175602
Remote Similarity	0.5799	NPC45190
Remote Similarity	0.5796	NPC247803
Remote Similarity	0.5796	NPC46561
Remote Similarity	0.5792	NPC61038
Remote Similarity	0.5789	NPC198503
Remote Similarity	0.5779	NPC42372
Remote Similarity	0.5779	NPC2414
Remote Similarity	0.5775	NPC198401
Remote Similarity	0.5773	NPC243850
Remote Similarity	0.5771	NPC74360
Remote Similarity	0.5771	NPC65080
Remote Similarity	0.5769	NPC207686
Remote Similarity	0.5767	NPC306376
Remote Similarity	0.5766	NPC269367
Remote Similarity	0.5765	NPC76982
Remote Similarity	0.5764	NPC243633
Remote Similarity	0.5764	NPC293216
Remote Similarity	0.5764	NPC470548
Remote Similarity	0.5764	NPC175150
Remote Similarity	0.5758	NPC476231
Remote Similarity	0.5756	NPC475761
Remote Similarity	0.5755	NPC56170
Remote Similarity	0.5749	NPC117027
Remote Similarity	0.5749	NPC314659
Remote Similarity	0.5746	NPC174760
Remote Similarity	0.5746	NPC314431
Remote Similarity	0.5742	NPC160381
Remote Similarity	0.574	NPC146418
Remote Similarity	0.574	NPC9894
Remote Similarity	0.5738	NPC184225
Remote Similarity	0.5735	NPC45389
Remote Similarity	0.5735	NPC476419
Remote Similarity	0.5734	NPC295898
Remote Similarity	0.5733	NPC478078
Remote Similarity	0.573	NPC325599
Remote Similarity	0.5729	NPC265100
Remote Similarity	0.5729	NPC189116
Remote Similarity	0.5728	NPC81802
Remote Similarity	0.5728	NPC269886
Remote Similarity	0.5728	NPC73994
Remote Similarity	0.5728	NPC472210
Remote Similarity	0.5728	NPC247735
Remote Similarity	0.5728	NPC472295
Remote Similarity	0.5722	NPC207554
Remote Similarity	0.5721	NPC70949
Remote Similarity	0.5721	NPC227582
Remote Similarity	0.5721	NPC134657
Remote Similarity	0.5721	NPC167710
Remote Similarity	0.5708	NPC92803
Remote Similarity	0.5708	NPC41216
Remote Similarity	0.5707	NPC253476

Drug Structure

NPD3242 OpenBabel08211703112D 28 30 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 5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 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 -0.4067 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 5.2437 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 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 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -3.4067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 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 0.9135 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 13 2 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 11 22 1 0 0 0 0 12 24 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 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	387.05
ALogP	0.47
MLogP	2.78
XLogP	5.958
HDA	3
HBD	2
Rotatable Bonds	9
TPSA	67.16
RO5 Violation	1