NPASS drugs

Drug Information

Drug ID:	NPD3254
Drug Name:	Zd-4190
Molecular Formula:	C19H16BrFN6O2.ClH
Canonical SMILES:	COc1cc2c(ncnc2cc1OCCn1nncc1)Nc1ccc(cc1F)Br.Cl
Standard InCHI:	InChI=1S/C19H16BrFN6O2.ClH/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21;/h2-5,8-11H,6-7H2,1H3,(H,22,23,25);1H
Standard InCHIKey:	IOFHDGSCWJNVRZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3254

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	763
0.1-0.2	9016
0.2-0.3	5053
0.3-0.4	11123
0.4-0.5	3024
0.5-0.6	1457
0.6-0.7	428
0.7-0.8	25
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8233	NPC56271
Intermediate Similarity	0.749	NPC472031
Intermediate Similarity	0.749	NPC472067
Intermediate Similarity	0.749	NPC472066
Intermediate Similarity	0.748	NPC30540
Intermediate Similarity	0.7413	NPC472068
Intermediate Similarity	0.7273	NPC115595
Intermediate Similarity	0.7176	NPC160666
Intermediate Similarity	0.7143	NPC123976
Intermediate Similarity	0.7143	NPC167860
Intermediate Similarity	0.7132	NPC295228
Intermediate Similarity	0.7126	NPC162530
Intermediate Similarity	0.712	NPC308906
Intermediate Similarity	0.7099	NPC316756
Intermediate Similarity	0.7095	NPC232727
Intermediate Similarity	0.7085	NPC471603
Intermediate Similarity	0.7075	NPC130570
Intermediate Similarity	0.7054	NPC176538
Intermediate Similarity	0.7052	NPC213530
Intermediate Similarity	0.7052	NPC193267
Intermediate Similarity	0.7034	NPC477806
Intermediate Similarity	0.7034	NPC477796
Intermediate Similarity	0.7034	NPC477795
Intermediate Similarity	0.7034	NPC477805
Intermediate Similarity	0.7016	NPC469554
Intermediate Similarity	0.7008	NPC285558
Remote Similarity	0.6984	NPC292958
Remote Similarity	0.6983	NPC315957
Remote Similarity	0.6948	NPC26679
Remote Similarity	0.6948	NPC316981
Remote Similarity	0.6923	NPC180504
Remote Similarity	0.692	NPC266931
Remote Similarity	0.6899	NPC314954
Remote Similarity	0.6885	NPC101543
Remote Similarity	0.6867	NPC5145
Remote Similarity	0.685	NPC250178
Remote Similarity	0.6844	NPC19872
Remote Similarity	0.6836	NPC470501
Remote Similarity	0.6829	NPC223427
Remote Similarity	0.6829	NPC245816
Remote Similarity	0.6829	NPC476138
Remote Similarity	0.6827	NPC185782
Remote Similarity	0.6805	NPC295452
Remote Similarity	0.6805	NPC171393
Remote Similarity	0.6797	NPC77101
Remote Similarity	0.6795	NPC187145
Remote Similarity	0.6787	NPC476465
Remote Similarity	0.6786	NPC476287
Remote Similarity	0.6776	NPC121772
Remote Similarity	0.6776	NPC234197
Remote Similarity	0.6773	NPC208284
Remote Similarity	0.6772	NPC473513
Remote Similarity	0.6763	NPC195268
Remote Similarity	0.6763	NPC133140
Remote Similarity	0.676	NPC174758
Remote Similarity	0.6745	NPC173080
Remote Similarity	0.6744	NPC470503
Remote Similarity	0.6742	NPC39092
Remote Similarity	0.6734	NPC476581
Remote Similarity	0.6734	NPC475070
Remote Similarity	0.6734	NPC16452
Remote Similarity	0.6734	NPC36229
Remote Similarity	0.6733	NPC113369
Remote Similarity	0.6733	NPC290689
Remote Similarity	0.6732	NPC310118
Remote Similarity	0.6732	NPC170114
Remote Similarity	0.6732	NPC60621
Remote Similarity	0.6732	NPC17305
Remote Similarity	0.6731	NPC110151
Remote Similarity	0.6721	NPC267928
Remote Similarity	0.672	NPC82548
Remote Similarity	0.6693	NPC470549
Remote Similarity	0.668	NPC296482
Remote Similarity	0.668	NPC53069
Remote Similarity	0.668	NPC194967
Remote Similarity	0.668	NPC202768
Remote Similarity	0.6667	NPC4071
Remote Similarity	0.6667	NPC470799
Remote Similarity	0.6667	NPC476578
Remote Similarity	0.6667	NPC476582
Remote Similarity	0.6667	NPC8022
Remote Similarity	0.6667	NPC470502
Remote Similarity	0.6654	NPC260434
Remote Similarity	0.6653	NPC199277
Remote Similarity	0.6653	NPC135887
Remote Similarity	0.6641	NPC280272
Remote Similarity	0.664	NPC242923
Remote Similarity	0.664	NPC477019
Remote Similarity	0.6629	NPC101350
Remote Similarity	0.6627	NPC174672
Remote Similarity	0.6627	NPC162484
Remote Similarity	0.6618	NPC303374
Remote Similarity	0.6615	NPC122436
Remote Similarity	0.6614	NPC313189
Remote Similarity	0.6613	NPC31930
Remote Similarity	0.6612	NPC76748
Remote Similarity	0.6606	NPC150447
Remote Similarity	0.6602	NPC274982
Remote Similarity	0.66	NPC470505
Remote Similarity	0.6598	NPC307963
Remote Similarity	0.6592	NPC235685
Remote Similarity	0.6592	NPC473183
Remote Similarity	0.6588	NPC469592
Remote Similarity	0.6588	NPC471080
Remote Similarity	0.6588	NPC477610
Remote Similarity	0.6584	NPC92111
Remote Similarity	0.6576	NPC12100
Remote Similarity	0.6574	NPC476124
Remote Similarity	0.6574	NPC476121
Remote Similarity	0.657	NPC63109
Remote Similarity	0.657	NPC296527
Remote Similarity	0.6565	NPC103687
Remote Similarity	0.6565	NPC60006
Remote Similarity	0.6565	NPC132631
Remote Similarity	0.6562	NPC235076
Remote Similarity	0.655	NPC100079
Remote Similarity	0.655	NPC23614
Remote Similarity	0.6549	NPC96405
Remote Similarity	0.6549	NPC112206
Remote Similarity	0.6549	NPC202605
Remote Similarity	0.6549	NPC171409
Remote Similarity	0.6545	NPC251090
Remote Similarity	0.6543	NPC471614
Remote Similarity	0.6535	NPC188420
Remote Similarity	0.6534	NPC470500
Remote Similarity	0.6533	NPC51854
Remote Similarity	0.6533	NPC26543
Remote Similarity	0.6532	NPC287437
Remote Similarity	0.6528	NPC475253
Remote Similarity	0.6527	NPC245348
Remote Similarity	0.6523	NPC271215
Remote Similarity	0.6523	NPC149471
Remote Similarity	0.6522	NPC287208
Remote Similarity	0.6519	NPC99891
Remote Similarity	0.6517	NPC473184
Remote Similarity	0.6507	NPC470504
Remote Similarity	0.6506	NPC329747
Remote Similarity	0.6496	NPC9729
Remote Similarity	0.6496	NPC469589
Remote Similarity	0.6494	NPC475774
Remote Similarity	0.6489	NPC211416
Remote Similarity	0.6488	NPC204385
Remote Similarity	0.6487	NPC74619
Remote Similarity	0.6486	NPC469594
Remote Similarity	0.6484	NPC251160
Remote Similarity	0.6482	NPC135549
Remote Similarity	0.6462	NPC46451
Remote Similarity	0.6462	NPC17565
Remote Similarity	0.6456	NPC312872
Remote Similarity	0.6455	NPC223223
Remote Similarity	0.6453	NPC471762
Remote Similarity	0.6448	NPC476041
Remote Similarity	0.6448	NPC304926
Remote Similarity	0.6443	NPC470164
Remote Similarity	0.6443	NPC323345
Remote Similarity	0.6441	NPC258773
Remote Similarity	0.6439	NPC214980
Remote Similarity	0.6437	NPC131017
Remote Similarity	0.6437	NPC326634
Remote Similarity	0.6436	NPC91868
Remote Similarity	0.6436	NPC63971
Remote Similarity	0.6431	NPC201697
Remote Similarity	0.6426	NPC65277
Remote Similarity	0.6426	NPC72211
Remote Similarity	0.6423	NPC473822
Remote Similarity	0.6416	NPC53534
Remote Similarity	0.6415	NPC473185
Remote Similarity	0.6415	NPC157931
Remote Similarity	0.6414	NPC470586
Remote Similarity	0.6411	NPC13880
Remote Similarity	0.6406	NPC11464
Remote Similarity	0.6405	NPC284678
Remote Similarity	0.6397	NPC217554
Remote Similarity	0.6396	NPC152620
Remote Similarity	0.6392	NPC18348
Remote Similarity	0.6392	NPC475910
Remote Similarity	0.6391	NPC66777
Remote Similarity	0.639	NPC118776
Remote Similarity	0.6388	NPC118121
Remote Similarity	0.6387	NPC284141
Remote Similarity	0.6381	NPC246518
Remote Similarity	0.6378	NPC472111
Remote Similarity	0.6377	NPC270515
Remote Similarity	0.6375	NPC329793
Remote Similarity	0.637	NPC272549
Remote Similarity	0.6367	NPC472289
Remote Similarity	0.636	NPC477861
Remote Similarity	0.636	NPC477609
Remote Similarity	0.636	NPC204446
Remote Similarity	0.636	NPC467439
Remote Similarity	0.6357	NPC94157
Remote Similarity	0.6357	NPC48353
Remote Similarity	0.6357	NPC141053
Remote Similarity	0.6357	NPC473182
Remote Similarity	0.6357	NPC128084
Remote Similarity	0.6356	NPC324149
Remote Similarity	0.6356	NPC99666
Remote Similarity	0.6353	NPC107160
Remote Similarity	0.6345	NPC70259
Remote Similarity	0.6343	NPC201508

Drug Structure

NPD3254 OpenBabel08211703112D 31 33 0 0 0 0 0 0 0 0999 V2000 3.8147 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8769 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0109 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0109 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8769 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7429 -5.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -3.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 3.7582 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 29 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 24 26 2 0 0 0 0 25 31 1 0 0 0 0 26 27 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	458.05
ALogP	0.7786
MLogP	2.45
XLogP	3.104
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	86.98
RO5 Violation	0