NPASS drugs

Drug Information

Drug ID:	NPD3222
Drug Name:	Silmitasertib
Molecular Formula:	C19H12ClN3O2
Canonical SMILES:	Clc1cccc(c1)Nc1nc2cc(ccc2c2c1ccnc2)C(=O)O
Standard InCHI:	InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
Standard InCHIKey:	MUOKSQABCJCOPU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3222

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	397
0.1-0.2	2648
0.2-0.3	10137
0.3-0.4	12675
0.4-0.5	2497
0.5-0.6	1581
0.6-0.7	926
0.7-0.8	28
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	0.8145	NPC116622
Intermediate Similarity	0.7512	NPC474916
Intermediate Similarity	0.7477	NPC243850
Intermediate Similarity	0.7416	NPC278434
Intermediate Similarity	0.7217	NPC229893
Intermediate Similarity	0.7188	NPC82370
Intermediate Similarity	0.7181	NPC469727
Intermediate Similarity	0.7136	NPC57398
Intermediate Similarity	0.7136	NPC328318
Intermediate Similarity	0.7136	NPC328596
Intermediate Similarity	0.7124	NPC192712
Intermediate Similarity	0.711	NPC131887
Intermediate Similarity	0.7103	NPC83111
Intermediate Similarity	0.7093	NPC237740
Intermediate Similarity	0.707	NPC138370
Intermediate Similarity	0.7062	NPC243058
Intermediate Similarity	0.7048	NPC317752
Intermediate Similarity	0.704	NPC317373
Intermediate Similarity	0.7034	NPC315062
Intermediate Similarity	0.7034	NPC267853
Intermediate Similarity	0.7033	NPC219848
Intermediate Similarity	0.7032	NPC67288
Intermediate Similarity	0.7031	NPC27041
Intermediate Similarity	0.7029	NPC104712
Intermediate Similarity	0.7028	NPC74619
Intermediate Similarity	0.7024	NPC41717
Intermediate Similarity	0.7004	NPC244897
Intermediate Similarity	0.7004	NPC318299
Intermediate Similarity	0.7	NPC256268
Remote Similarity	0.6996	NPC130570
Remote Similarity	0.6996	NPC327592
Remote Similarity	0.6991	NPC309845
Remote Similarity	0.6987	NPC177996
Remote Similarity	0.6987	NPC147983
Remote Similarity	0.6986	NPC90229
Remote Similarity	0.6974	NPC282247
Remote Similarity	0.6963	NPC62749
Remote Similarity	0.6963	NPC90415
Remote Similarity	0.696	NPC72956
Remote Similarity	0.6952	NPC157583
Remote Similarity	0.6952	NPC111275
Remote Similarity	0.6948	NPC207851
Remote Similarity	0.6948	NPC203635
Remote Similarity	0.6946	NPC316411
Remote Similarity	0.694	NPC276657
Remote Similarity	0.6937	NPC471944
Remote Similarity	0.6933	NPC193238
Remote Similarity	0.693	NPC6865
Remote Similarity	0.693	NPC153980
Remote Similarity	0.693	NPC471193
Remote Similarity	0.693	NPC471194
Remote Similarity	0.692	NPC472844
Remote Similarity	0.6916	NPC282103
Remote Similarity	0.6914	NPC295452
Remote Similarity	0.6914	NPC171393
Remote Similarity	0.6913	NPC62995
Remote Similarity	0.6912	NPC322644
Remote Similarity	0.6909	NPC227582
Remote Similarity	0.6903	NPC266249
Remote Similarity	0.6898	NPC321708
Remote Similarity	0.6891	NPC477112
Remote Similarity	0.6881	NPC216550
Remote Similarity	0.6872	NPC237188
Remote Similarity	0.6869	NPC285923
Remote Similarity	0.6862	NPC207686
Remote Similarity	0.6857	NPC303225
Remote Similarity	0.6856	NPC118940
Remote Similarity	0.6853	NPC63109
Remote Similarity	0.6842	NPC123839
Remote Similarity	0.684	NPC213468
Remote Similarity	0.684	NPC471192
Remote Similarity	0.6833	NPC141454
Remote Similarity	0.683	NPC476073
Remote Similarity	0.6827	NPC78020
Remote Similarity	0.6825	NPC150048
Remote Similarity	0.6825	NPC203754
Remote Similarity	0.6816	NPC213308
Remote Similarity	0.6816	NPC252338
Remote Similarity	0.6791	NPC467063
Remote Similarity	0.6789	NPC154339
Remote Similarity	0.6781	NPC264285
Remote Similarity	0.6777	NPC110500
Remote Similarity	0.6777	NPC203468
Remote Similarity	0.6777	NPC149155
Remote Similarity	0.6774	NPC254762
Remote Similarity	0.6773	NPC45850
Remote Similarity	0.6767	NPC36405
Remote Similarity	0.6761	NPC55772
Remote Similarity	0.6754	NPC116555
Remote Similarity	0.6751	NPC476818
Remote Similarity	0.6748	NPC131718
Remote Similarity	0.6745	NPC84347
Remote Similarity	0.6745	NPC267885
Remote Similarity	0.6741	NPC315491
Remote Similarity	0.6741	NPC45459
Remote Similarity	0.6737	NPC216612
Remote Similarity	0.673	NPC313791
Remote Similarity	0.6721	NPC208522
Remote Similarity	0.671	NPC471603
Remote Similarity	0.6708	NPC477549
Remote Similarity	0.6698	NPC139763
Remote Similarity	0.6697	NPC267343
Remote Similarity	0.6696	NPC470020
Remote Similarity	0.6696	NPC314648
Remote Similarity	0.6695	NPC473317
Remote Similarity	0.6695	NPC476491
Remote Similarity	0.6694	NPC178858
Remote Similarity	0.6693	NPC471536
Remote Similarity	0.6682	NPC248041
Remote Similarity	0.6682	NPC283219
Remote Similarity	0.6682	NPC126709
Remote Similarity	0.6681	NPC171787
Remote Similarity	0.6681	NPC48317
Remote Similarity	0.6681	NPC74360
Remote Similarity	0.6681	NPC31700
Remote Similarity	0.6667	NPC472285
Remote Similarity	0.6667	NPC48938
Remote Similarity	0.6667	NPC267811
Remote Similarity	0.6667	NPC103119
Remote Similarity	0.6667	NPC202812
Remote Similarity	0.6667	NPC220851
Remote Similarity	0.6667	NPC255909
Remote Similarity	0.6667	NPC472064
Remote Similarity	0.6667	NPC82053
Remote Similarity	0.6667	NPC16352
Remote Similarity	0.6653	NPC470018
Remote Similarity	0.6653	NPC279189
Remote Similarity	0.6653	NPC103687
Remote Similarity	0.6653	NPC200553
Remote Similarity	0.6653	NPC132631
Remote Similarity	0.6652	NPC165599
Remote Similarity	0.6652	NPC98715
Remote Similarity	0.6652	NPC324149
Remote Similarity	0.6651	NPC194040
Remote Similarity	0.6651	NPC17273
Remote Similarity	0.6651	NPC135601
Remote Similarity	0.6651	NPC315555
Remote Similarity	0.6651	NPC141612
Remote Similarity	0.6639	NPC322482
Remote Similarity	0.6638	NPC244741
Remote Similarity	0.6638	NPC219087
Remote Similarity	0.6637	NPC128244
Remote Similarity	0.6637	NPC11445
Remote Similarity	0.6636	NPC21429
Remote Similarity	0.6625	NPC74575
Remote Similarity	0.6622	NPC326422
Remote Similarity	0.6622	NPC74413
Remote Similarity	0.6613	NPC142385
Remote Similarity	0.6612	NPC15801
Remote Similarity	0.6611	NPC125597
Remote Similarity	0.6609	NPC258062
Remote Similarity	0.6609	NPC127677
Remote Similarity	0.6607	NPC167710
Remote Similarity	0.6607	NPC156704
Remote Similarity	0.6603	NPC102423
Remote Similarity	0.6598	NPC182222
Remote Similarity	0.6598	NPC174489
Remote Similarity	0.6598	NPC156003
Remote Similarity	0.6594	NPC472065
Remote Similarity	0.6594	NPC471191
Remote Similarity	0.6592	NPC157828
Remote Similarity	0.6592	NPC195239
Remote Similarity	0.6591	NPC183805
Remote Similarity	0.6591	NPC472289
Remote Similarity	0.6589	NPC471743
Remote Similarity	0.6584	NPC49547
Remote Similarity	0.6582	NPC272174
Remote Similarity	0.658	NPC472070
Remote Similarity	0.6578	NPC34837
Remote Similarity	0.6577	NPC272458
Remote Similarity	0.6575	NPC160381
Remote Similarity	0.6575	NPC235684
Remote Similarity	0.6574	NPC471997
Remote Similarity	0.6571	NPC162002
Remote Similarity	0.6565	NPC314297
Remote Similarity	0.6565	NPC183777
Remote Similarity	0.6565	NPC315545
Remote Similarity	0.6565	NPC46225
Remote Similarity	0.6565	NPC225821
Remote Similarity	0.6562	NPC245916
Remote Similarity	0.6558	NPC284775
Remote Similarity	0.6555	NPC474896
Remote Similarity	0.6555	NPC60621
Remote Similarity	0.655	NPC473376
Remote Similarity	0.6549	NPC81535
Remote Similarity	0.6545	NPC26641
Remote Similarity	0.6544	NPC71037
Remote Similarity	0.6544	NPC477891
Remote Similarity	0.6544	NPC470677
Remote Similarity	0.6537	NPC477111
Remote Similarity	0.6535	NPC260900
Remote Similarity	0.6532	NPC476460
Remote Similarity	0.6531	NPC327769
Remote Similarity	0.6528	NPC164340
Remote Similarity	0.6527	NPC31097
Remote Similarity	0.6522	NPC313345
Remote Similarity	0.6522	NPC315638
Remote Similarity	0.6522	NPC313796
Remote Similarity	0.6522	NPC175602
Remote Similarity	0.6522	NPC314855

Drug Structure

NPD3222 OpenBabel08211703112D 27 30 0 0 0 0 0 0 0 0999 V2000 3.4641 2.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 -1.7321 0.0000 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 0.0000 3.0000 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 4.3301 0.5000 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 -0.8660 1.5000 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 0.0000 2.0000 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 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 5.1962 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 21 2 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002399
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24748573
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.06
ALogP	0.0841
MLogP	2.89
XLogP	3.978
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	75.11
RO5 Violation	0