NPASS drugs

Drug Information

Drug ID:	NPD2964
Drug Name:
Molecular Formula:	C18H21N5O2S
Canonical SMILES:	CN1CCN(CC1)C(=S)Nc1ccc(cc1)Nc1ccc(cc1)N(=O)=O
Standard InCHI:	InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)
Standard InCHIKey:	UFLRJROFPAGRPN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2964

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	539
0.1-0.2	10445
0.2-0.3	13238
0.3-0.4	4156
0.4-0.5	2104
0.5-0.6	384
0.6-0.7	23
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	0.7521	NPC313362
Remote Similarity	0.6884	NPC252794
Remote Similarity	0.687	NPC229477
Remote Similarity	0.6855	NPC291610
Remote Similarity	0.6818	NPC218710
Remote Similarity	0.6642	NPC125416
Remote Similarity	0.6614	NPC328877
Remote Similarity	0.6552	NPC134825
Remote Similarity	0.6522	NPC475915
Remote Similarity	0.6479	NPC145754
Remote Similarity	0.6406	NPC474430
Remote Similarity	0.6349	NPC317642
Remote Similarity	0.6288	NPC302790
Remote Similarity	0.625	NPC469949
Remote Similarity	0.6232	NPC313449
Remote Similarity	0.6164	NPC473417
Remote Similarity	0.6115	NPC109787
Remote Similarity	0.6111	NPC276085
Remote Similarity	0.609	NPC79618
Remote Similarity	0.609	NPC434
Remote Similarity	0.6076	NPC318086
Remote Similarity	0.6058	NPC296163
Remote Similarity	0.6	NPC192209
Remote Similarity	0.6	NPC301874
Remote Similarity	0.597	NPC20322
Remote Similarity	0.5962	NPC320863
Remote Similarity	0.5951	NPC222029
Remote Similarity	0.5926	NPC476219
Remote Similarity	0.5887	NPC31651
Remote Similarity	0.5887	NPC297532
Remote Similarity	0.5875	NPC473329
Remote Similarity	0.5857	NPC288232
Remote Similarity	0.5844	NPC469560
Remote Similarity	0.5828	NPC476297
Remote Similarity	0.5827	NPC187036
Remote Similarity	0.5827	NPC314141
Remote Similarity	0.5817	NPC471123
Remote Similarity	0.5802	NPC323726
Remote Similarity	0.5802	NPC117032
Remote Similarity	0.5802	NPC316435
Remote Similarity	0.5789	NPC242269
Remote Similarity	0.5762	NPC476685
Remote Similarity	0.5762	NPC476687
Remote Similarity	0.5762	NPC476689
Remote Similarity	0.5758	NPC326792
Remote Similarity	0.5745	NPC143156
Remote Similarity	0.5741	NPC66936
Remote Similarity	0.5736	NPC329430
Remote Similarity	0.5732	NPC120070
Remote Similarity	0.5714	NPC198988
Remote Similarity	0.5704	NPC313673
Remote Similarity	0.5697	NPC36836
Remote Similarity	0.5697	NPC63370
Remote Similarity	0.5687	NPC204141
Remote Similarity	0.5685	NPC268534
Remote Similarity	0.5682	NPC75496
Remote Similarity	0.5669	NPC88097
Remote Similarity	0.5667	NPC328590
Remote Similarity	0.5667	NPC321053
Remote Similarity	0.5652	NPC271732
Remote Similarity	0.5644	NPC475763
Remote Similarity	0.5641	NPC66775
Remote Similarity	0.5629	NPC9856
Remote Similarity	0.5625	NPC470926
Remote Similarity	0.56	NPC476950
Remote Similarity	0.56	NPC135488

Drug Structure

NPD2964 OpenBabel08211702562D 28 30 0 0 0 0 0 0 0 0999 V2000 -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 -3.4641 -1.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -0.8660 1.5000 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 -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 -4.3301 1.5000 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 -4.3301 3.5000 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 -4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 14 2 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011723
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.14
ALogP	0.673
MLogP	2.56
XLogP	4.362
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	105.77
RO5 Violation	0