NPASS drugs

Drug Information

Drug ID:	NPD1223
Drug Name:
Molecular Formula:	C14H12BrN3OS
Canonical SMILES:	SC(=N)N/N=C(/c1cccc(c1)Br)c1cccc(c1)O
Standard InCHI:	InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13-
Standard InCHIKey:	ZDBKSZKTCPOBFR-LGMDPLHJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1223

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	209
0.1-0.2	2007
0.2-0.3	9073
0.3-0.4	5227
0.4-0.5	10500
0.5-0.6	3442
0.6-0.7	416
0.7-0.8	16
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
Intermediate Similarity	0.7344	NPC471495
Intermediate Similarity	0.7287	NPC473372
Intermediate Similarity	0.7231	NPC473358
Intermediate Similarity	0.7231	NPC471487
Intermediate Similarity	0.7222	NPC120114
Intermediate Similarity	0.7222	NPC71888
Intermediate Similarity	0.7183	NPC474091
Intermediate Similarity	0.7163	NPC202776
Intermediate Similarity	0.7133	NPC475735
Intermediate Similarity	0.7123	NPC309667
Intermediate Similarity	0.7083	NPC166624
Intermediate Similarity	0.7075	NPC197045
Intermediate Similarity	0.7068	NPC59387
Intermediate Similarity	0.7023	NPC54543
Intermediate Similarity	0.7007	NPC38483
Intermediate Similarity	0.7007	NPC174754
Remote Similarity	0.6935	NPC76938
Remote Similarity	0.6918	NPC184465
Remote Similarity	0.6918	NPC163810
Remote Similarity	0.6905	NPC107619
Remote Similarity	0.6892	NPC475132
Remote Similarity	0.6892	NPC474587
Remote Similarity	0.6889	NPC94217
Remote Similarity	0.688	NPC274678
Remote Similarity	0.688	NPC32714
Remote Similarity	0.6846	NPC475293
Remote Similarity	0.6818	NPC153690
Remote Similarity	0.6815	NPC471488
Remote Similarity	0.6781	NPC473724
Remote Similarity	0.6772	NPC315921
Remote Similarity	0.6765	NPC115803
Remote Similarity	0.6735	NPC474753
Remote Similarity	0.6711	NPC474128
Remote Similarity	0.6694	NPC192
Remote Similarity	0.6692	NPC68055
Remote Similarity	0.6691	NPC33244
Remote Similarity	0.6667	NPC294741
Remote Similarity	0.6667	NPC220311
Remote Similarity	0.6667	NPC27974
Remote Similarity	0.6642	NPC71266
Remote Similarity	0.6641	NPC32674
Remote Similarity	0.6641	NPC156313
Remote Similarity	0.664	NPC45040
Remote Similarity	0.6622	NPC158078
Remote Similarity	0.6615	NPC143659
Remote Similarity	0.6615	NPC12221
Remote Similarity	0.6615	NPC100340
Remote Similarity	0.6599	NPC99280
Remote Similarity	0.6587	NPC271440
Remote Similarity	0.6587	NPC162314
Remote Similarity	0.6587	NPC3358
Remote Similarity	0.6587	NPC210497
Remote Similarity	0.6587	NPC55903
Remote Similarity	0.6587	NPC94139
Remote Similarity	0.6587	NPC147284
Remote Similarity	0.6587	NPC306884
Remote Similarity	0.6569	NPC76400
Remote Similarity	0.6562	NPC473778
Remote Similarity	0.6561	NPC20755
Remote Similarity	0.6549	NPC284078
Remote Similarity	0.6544	NPC163674
Remote Similarity	0.6541	NPC475432
Remote Similarity	0.6535	NPC151715
Remote Similarity	0.6535	NPC128062
Remote Similarity	0.6519	NPC172046
Remote Similarity	0.6515	NPC254965
Remote Similarity	0.6515	NPC327811
Remote Similarity	0.6515	NPC241891
Remote Similarity	0.6515	NPC471511
Remote Similarity	0.6515	NPC30506
Remote Similarity	0.6515	NPC102216
Remote Similarity	0.6515	NPC323810
Remote Similarity	0.6512	NPC225464
Remote Similarity	0.6503	NPC123848
Remote Similarity	0.6503	NPC136543
Remote Similarity	0.6503	NPC7830
Remote Similarity	0.6486	NPC474614
Remote Similarity	0.6484	NPC26244
Remote Similarity	0.6481	NPC473738
Remote Similarity	0.6467	NPC300678
Remote Similarity	0.6466	NPC239291
Remote Similarity	0.6466	NPC134829
Remote Similarity	0.6462	NPC92730
Remote Similarity	0.6458	NPC296202
Remote Similarity	0.6444	NPC24101
Remote Similarity	0.6444	NPC96224
Remote Similarity	0.6439	NPC233827
Remote Similarity	0.6439	NPC168393
Remote Similarity	0.6434	NPC473388
Remote Similarity	0.6434	NPC259512
Remote Similarity	0.6434	NPC82664
Remote Similarity	0.6434	NPC132271
Remote Similarity	0.6434	NPC312132
Remote Similarity	0.6434	NPC292730
Remote Similarity	0.6434	NPC216520
Remote Similarity	0.6434	NPC471486
Remote Similarity	0.6434	NPC324702
Remote Similarity	0.6429	NPC82963
Remote Similarity	0.6424	NPC303993
Remote Similarity	0.6423	NPC150837
Remote Similarity	0.6418	NPC302681
Remote Similarity	0.6418	NPC118286
Remote Similarity	0.6418	NPC54765
Remote Similarity	0.6418	NPC39097
Remote Similarity	0.6418	NPC109691
Remote Similarity	0.6418	NPC39664
Remote Similarity	0.6418	NPC470700
Remote Similarity	0.6408	NPC117759
Remote Similarity	0.6408	NPC268572
Remote Similarity	0.6406	NPC245187
Remote Similarity	0.64	NPC19680
Remote Similarity	0.64	NPC43613
Remote Similarity	0.6391	NPC238696
Remote Similarity	0.6385	NPC79241
Remote Similarity	0.6385	NPC291789
Remote Similarity	0.6385	NPC474073
Remote Similarity	0.6385	NPC6597
Remote Similarity	0.6383	NPC283468
Remote Similarity	0.6383	NPC38458
Remote Similarity	0.6383	NPC311737
Remote Similarity	0.6378	NPC231150
Remote Similarity	0.6378	NPC304541
Remote Similarity	0.6376	NPC474087
Remote Similarity	0.6371	NPC155393
Remote Similarity	0.637	NPC213414
Remote Similarity	0.637	NPC54844
Remote Similarity	0.6357	NPC222146
Remote Similarity	0.6351	NPC477839
Remote Similarity	0.6351	NPC13004
Remote Similarity	0.6349	NPC242240
Remote Similarity	0.6349	NPC258219
Remote Similarity	0.6349	NPC123273
Remote Similarity	0.6349	NPC318325
Remote Similarity	0.6343	NPC246056
Remote Similarity	0.6338	NPC122009
Remote Similarity	0.6336	NPC299762
Remote Similarity	0.6336	NPC125732
Remote Similarity	0.6336	NPC132078
Remote Similarity	0.6336	NPC51333
Remote Similarity	0.6336	NPC216468
Remote Similarity	0.6336	NPC78119
Remote Similarity	0.6336	NPC33675
Remote Similarity	0.6324	NPC174981
Remote Similarity	0.6324	NPC11554
Remote Similarity	0.6324	NPC75440
Remote Similarity	0.6324	NPC146096
Remote Similarity	0.6324	NPC95344
Remote Similarity	0.632	NPC307235
Remote Similarity	0.632	NPC407
Remote Similarity	0.632	NPC23167
Remote Similarity	0.6316	NPC163560
Remote Similarity	0.6316	NPC244890
Remote Similarity	0.6316	NPC168829
Remote Similarity	0.6316	NPC471328
Remote Similarity	0.6312	NPC79844
Remote Similarity	0.6311	NPC146703
Remote Similarity	0.6309	NPC271808
Remote Similarity	0.6308	NPC202986
Remote Similarity	0.6306	NPC78530
Remote Similarity	0.6299	NPC224663
Remote Similarity	0.6299	NPC213471
Remote Similarity	0.6299	NPC312304
Remote Similarity	0.6296	NPC67250
Remote Similarity	0.629	NPC175313
Remote Similarity	0.6288	NPC72729
Remote Similarity	0.6288	NPC174911
Remote Similarity	0.6288	NPC161571
Remote Similarity	0.6288	NPC248573
Remote Similarity	0.6288	NPC248396
Remote Similarity	0.6288	NPC275053
Remote Similarity	0.6288	NPC10588
Remote Similarity	0.6288	NPC223393
Remote Similarity	0.6288	NPC48730
Remote Similarity	0.6288	NPC129373
Remote Similarity	0.6288	NPC213730
Remote Similarity	0.6286	NPC118202
Remote Similarity	0.6279	NPC27323
Remote Similarity	0.6279	NPC152415
Remote Similarity	0.6279	NPC316301
Remote Similarity	0.6277	NPC254833
Remote Similarity	0.6277	NPC55617
Remote Similarity	0.6277	NPC314187
Remote Similarity	0.6277	NPC62258
Remote Similarity	0.6277	NPC19808
Remote Similarity	0.6277	NPC58865
Remote Similarity	0.6277	NPC33728
Remote Similarity	0.6277	NPC228343
Remote Similarity	0.6275	NPC312155
Remote Similarity	0.627	NPC25493
Remote Similarity	0.627	NPC113460
Remote Similarity	0.6269	NPC288411
Remote Similarity	0.626	NPC109955
Remote Similarity	0.626	NPC152097
Remote Similarity	0.6259	NPC146422
Remote Similarity	0.6259	NPC137117
Remote Similarity	0.625	NPC320439
Remote Similarity	0.625	NPC267237
Remote Similarity	0.625	NPC306074
Remote Similarity	0.625	NPC155908
Remote Similarity	0.6242	NPC122359

Drug Structure

NPD1223 OpenBabel08211700192D 24 25 0 0 0 0 0 0 0 0999 V2000 -5.1962 -0.0000 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 0.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -3.4641 -0.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -4.3301 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018014
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	52944285
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.99
ALogP	0.8757
MLogP	2.34
XLogP	5.367
HDA	3
HBD	3
Rotatable Bonds	7
TPSA	107.27
RO5 Violation	1