NPASS drugs

Drug Information

Drug ID:	NPD5011
Drug Name:
Molecular Formula:	C22H24ClN3O2S
Canonical SMILES:	Nc1ccc(cc1)SC[C@@H]1CO[C@](O1)(CCc1ccc(cc1)Cl)Cn1ccnc1
Standard InCHI:	InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
Standard InCHIKey:	VYNIUBZKEWJOJP-UNMCSNQZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5011

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	381
0.1-0.2	3346
0.2-0.3	16399
0.3-0.4	7123
0.4-0.5	2834
0.5-0.6	788
0.6-0.7	18
0.7-0.8	1
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	0.7205	NPC471614
Remote Similarity	0.6409	NPC469308
Remote Similarity	0.6281	NPC469975
Remote Similarity	0.6204	NPC477806
Remote Similarity	0.6204	NPC477795
Remote Similarity	0.6204	NPC477796
Remote Similarity	0.6204	NPC477805
Remote Similarity	0.6163	NPC39092
Remote Similarity	0.6157	NPC54981
Remote Similarity	0.6143	NPC317054
Remote Similarity	0.6113	NPC228206
Remote Similarity	0.6102	NPC150447
Remote Similarity	0.6095	NPC314557
Remote Similarity	0.6094	NPC238945
Remote Similarity	0.6058	NPC475920
Remote Similarity	0.6044	NPC54537
Remote Similarity	0.6038	NPC315715
Remote Similarity	0.6026	NPC71238
Remote Similarity	0.6017	NPC242923
Remote Similarity	0.5975	NPC308906
Remote Similarity	0.5972	NPC471609
Remote Similarity	0.5941	NPC282531
Remote Similarity	0.5934	NPC107160
Remote Similarity	0.5926	NPC160666
Remote Similarity	0.5924	NPC17305
Remote Similarity	0.5907	NPC250178
Remote Similarity	0.5899	NPC161143
Remote Similarity	0.583	NPC54744
Remote Similarity	0.5826	NPC163055
Remote Similarity	0.5823	NPC12100
Remote Similarity	0.5817	NPC477591
Remote Similarity	0.5813	NPC114209
Remote Similarity	0.5813	NPC321617
Remote Similarity	0.5789	NPC158055
Remote Similarity	0.5787	NPC248454
Remote Similarity	0.5778	NPC239660
Remote Similarity	0.5778	NPC106235
Remote Similarity	0.5771	NPC477418
Remote Similarity	0.5771	NPC477420
Remote Similarity	0.5763	NPC282247
Remote Similarity	0.5762	NPC470203
Remote Similarity	0.5755	NPC69843
Remote Similarity	0.5749	NPC63279
Remote Similarity	0.5738	NPC323244
Remote Similarity	0.5735	NPC311276
Remote Similarity	0.5732	NPC21461
Remote Similarity	0.5727	NPC284678
Remote Similarity	0.5726	NPC478158
Remote Similarity	0.5726	NPC297642
Remote Similarity	0.572	NPC471603
Remote Similarity	0.5714	NPC470204
Remote Similarity	0.5701	NPC116961
Remote Similarity	0.5701	NPC91895
Remote Similarity	0.57	NPC32002
Remote Similarity	0.57	NPC315348
Remote Similarity	0.5694	NPC469938
Remote Similarity	0.5684	NPC116555
Remote Similarity	0.5682	NPC314056
Remote Similarity	0.5667	NPC300238
Remote Similarity	0.5662	NPC314919
Remote Similarity	0.5662	NPC16659
Remote Similarity	0.5654	NPC24990
Remote Similarity	0.5654	NPC75726
Remote Similarity	0.5654	NPC31385
Remote Similarity	0.5654	NPC110602
Remote Similarity	0.5652	NPC171393
Remote Similarity	0.5652	NPC295452
Remote Similarity	0.5649	NPC41982
Remote Similarity	0.5646	NPC476464
Remote Similarity	0.5645	NPC89987
Remote Similarity	0.5645	NPC165743
Remote Similarity	0.5645	NPC328924
Remote Similarity	0.5631	NPC62510
Remote Similarity	0.5631	NPC163421
Remote Similarity	0.5631	NPC188387
Remote Similarity	0.563	NPC316756
Remote Similarity	0.5625	NPC267811
Remote Similarity	0.562	NPC56271
Remote Similarity	0.5619	NPC469762
Remote Similarity	0.5618	NPC478013
Remote Similarity	0.5616	NPC265710
Remote Similarity	0.5616	NPC141377
Remote Similarity	0.5612	NPC320968
Remote Similarity	0.5611	NPC48938
Remote Similarity	0.5607	NPC49217
Remote Similarity	0.5607	NPC478157
Remote Similarity	0.5603	NPC193761
Remote Similarity	0.5602	NPC467439
Remote Similarity	0.56	NPC471312

Drug Structure

NPD5011 OpenBabel08211706322D 31 34 0 0 1 0 0 0 0 0999 V2000 3.9368 0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -2.9945 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 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 2.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 2.1889 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 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 0.0985 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 -0.1045 -0.9945 0.0000 C 0 0 1 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 0.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5456 0.2639 0.0000 Cl 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 -1.9660 1.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 1.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 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 -1.8366 -0.9945 0.0000 S 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 -5.3007 -3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 17 2 0 0 0 0 2 4 2 0 0 0 0 2 17 1 0 0 0 0 3 18 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 2 0 0 0 0 6 8 2 0 0 0 0 6 19 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 14 1 1 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 10 1 6 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC013055
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60876
ChEBI
CAS Number

Drug Properties

Molecular Weight	429.13
ALogP	0.0688
MLogP	3.11
XLogP	4.901
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	87.6
RO5 Violation	0