NPASS drugs

Drug Information

Drug ID:	NPD6972
Drug Name:
Molecular Formula:	C28H26ClN5O2S3
Canonical SMILES:	COc1ccc(cc1OC)SCC(=S)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
Standard InCHI:	InChI=1S/C28H26ClN5O2S3/c1-16-31-32-24-13-30-27(18-6-4-5-7-20(18)29)26-19-10-11-33(14-23(19)39-28(26)34(16)24)25(37)15-38-17-8-9-21(35-2)22(12-17)36-3/h4-9,12H,10-11,13-15H2,1-3H3
Standard InCHIKey:	MRVWRDZEYURFSW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6972

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	687
0.1-0.2	7474
0.2-0.3	6083
0.3-0.4	12266
0.4-0.5	3829
0.5-0.6	536
0.6-0.7	15
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	0.6976	NPC315822
Remote Similarity	0.635	NPC471614
Remote Similarity	0.626	NPC308906
Remote Similarity	0.6221	NPC470889
Remote Similarity	0.6194	NPC228206
Remote Similarity	0.618	NPC39092
Remote Similarity	0.614	NPC56271
Remote Similarity	0.6091	NPC280638
Remote Similarity	0.6058	NPC471593
Remote Similarity	0.6047	NPC242923
Remote Similarity	0.6044	NPC472066
Remote Similarity	0.6044	NPC472031
Remote Similarity	0.6044	NPC472067
Remote Similarity	0.6031	NPC467439
Remote Similarity	0.6023	NPC160666
Remote Similarity	0.5992	NPC153467
Remote Similarity	0.5992	NPC168486
Remote Similarity	0.5992	NPC222592
Remote Similarity	0.5957	NPC312872
Remote Similarity	0.5946	NPC136924
Remote Similarity	0.5904	NPC477019
Remote Similarity	0.5894	NPC35761
Remote Similarity	0.5878	NPC195268
Remote Similarity	0.5878	NPC133140
Remote Similarity	0.5878	NPC46970
Remote Similarity	0.5868	NPC204385
Remote Similarity	0.5861	NPC316756
Remote Similarity	0.5855	NPC472068
Remote Similarity	0.5833	NPC206201
Remote Similarity	0.5827	NPC237978
Remote Similarity	0.582	NPC290689
Remote Similarity	0.5816	NPC41982
Remote Similarity	0.5808	NPC12100
Remote Similarity	0.5803	NPC477806
Remote Similarity	0.5803	NPC477795
Remote Similarity	0.5803	NPC477805
Remote Similarity	0.5803	NPC477796
Remote Similarity	0.58	NPC476578
Remote Similarity	0.58	NPC4071
Remote Similarity	0.58	NPC476582
Remote Similarity	0.5789	NPC187145
Remote Similarity	0.5779	NPC17305
Remote Similarity	0.5765	NPC313189
Remote Similarity	0.5765	NPC135549
Remote Similarity	0.5755	NPC51854
Remote Similarity	0.5754	NPC31930
Remote Similarity	0.5748	NPC476581
Remote Similarity	0.5748	NPC16452
Remote Similarity	0.5748	NPC36229
Remote Similarity	0.5724	NPC150447
Remote Similarity	0.572	NPC469589
Remote Similarity	0.5719	NPC9729
Remote Similarity	0.5714	NPC471603
Remote Similarity	0.5714	NPC296482
Remote Similarity	0.5714	NPC53069
Remote Similarity	0.5714	NPC171409
Remote Similarity	0.5714	NPC202768
Remote Similarity	0.5714	NPC96405
Remote Similarity	0.5709	NPC475774
Remote Similarity	0.5703	NPC250178
Remote Similarity	0.5698	NPC280272
Remote Similarity	0.5692	NPC149471
Remote Similarity	0.5692	NPC271215
Remote Similarity	0.569	NPC26850
Remote Similarity	0.5686	NPC257511
Remote Similarity	0.5681	NPC476465
Remote Similarity	0.5677	NPC130570
Remote Similarity	0.5661	NPC249662
Remote Similarity	0.5657	NPC30540
Remote Similarity	0.5652	NPC234197
Remote Similarity	0.5644	NPC46451
Remote Similarity	0.5638	NPC144114
Remote Similarity	0.563	NPC115595
Remote Similarity	0.562	NPC472168
Remote Similarity	0.5617	NPC177404
Remote Similarity	0.5606	NPC23614
Remote Similarity	0.5606	NPC100079
Remote Similarity	0.5603	NPC472111

Drug Structure

NPD6972 OpenBabel08211711352D 39 44 0 0 0 0 0 0 0 0999 V2000 -2.5804 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5578 3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8258 1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 6.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 4.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9598 5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8258 4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0937 3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0937 4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8258 3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9598 3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 3.8852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 2.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -0.4204 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 -3.6296 4.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 1.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6918 3.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9598 2.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 6.1564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2277 5.1564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 2.1782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 2 0 0 0 0 7 20 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 0 0 0 0 14 23 1 0 0 0 0 14 33 1 0 0 0 0 15 25 1 0 0 0 0 15 38 1 0 0 0 0 16 31 2 0 0 0 0 16 34 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 33 1 0 0 0 0 25 37 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 30 2 0 0 0 0 28 34 1 0 0 0 0 28 39 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000337
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115002
ChEBI
CAS Number

Drug Properties

Molecular Weight	595.09
ALogP	1.9095
MLogP	3.33
XLogP	6.039
HDA	5
HBD	0
Rotatable Bonds	11
TPSA	149.88
RO5 Violation	1