NPASS drugs

Drug Information

Drug ID:	NPD1807
Drug Name:
Molecular Formula:	C15H24N4S
Canonical SMILES:	SC(=NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Standard InCHI:	InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
Standard InCHIKey:	QKDDJDBFONZGBW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1807

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	810
0.1-0.2	23263
0.2-0.3	3687
0.3-0.4	1794
0.4-0.5	1029
0.5-0.6	262
0.6-0.7	35
0.7-0.8	10
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	0.7769	NPC155498
Intermediate Similarity	0.775	NPC111132
Intermediate Similarity	0.748	NPC327613
Intermediate Similarity	0.7333	NPC180462
Intermediate Similarity	0.7311	NPC9639
Intermediate Similarity	0.7295	NPC326248
Intermediate Similarity	0.7295	NPC187191
Intermediate Similarity	0.7083	NPC286696
Intermediate Similarity	0.7	NPC25465
Intermediate Similarity	0.7	NPC235501
Remote Similarity	0.6966	NPC185903
Remote Similarity	0.6875	NPC237812
Remote Similarity	0.6875	NPC18223
Remote Similarity	0.6846	NPC327477
Remote Similarity	0.6797	NPC282531
Remote Similarity	0.671	NPC60537
Remote Similarity	0.6693	NPC273327
Remote Similarity	0.6667	NPC210947
Remote Similarity	0.6571	NPC15566
Remote Similarity	0.6544	NPC68938
Remote Similarity	0.6532	NPC51000
Remote Similarity	0.6527	NPC477119
Remote Similarity	0.6507	NPC126634
Remote Similarity	0.6447	NPC174020
Remote Similarity	0.6358	NPC470204
Remote Similarity	0.6319	NPC470203
Remote Similarity	0.6316	NPC8590
Remote Similarity	0.6301	NPC477118
Remote Similarity	0.6299	NPC197068
Remote Similarity	0.6264	NPC477120
Remote Similarity	0.6218	NPC244700
Remote Similarity	0.6196	NPC300238
Remote Similarity	0.619	NPC470138
Remote Similarity	0.6133	NPC470140
Remote Similarity	0.6118	NPC470139
Remote Similarity	0.6118	NPC296437
Remote Similarity	0.6118	NPC317054
Remote Similarity	0.609	NPC476099
Remote Similarity	0.6061	NPC122141
Remote Similarity	0.605	NPC237936
Remote Similarity	0.6014	NPC243319
Remote Similarity	0.6	NPC114209
Remote Similarity	0.6	NPC476433
Remote Similarity	0.6	NPC476528
Remote Similarity	0.6	NPC313504
Remote Similarity	0.5974	NPC216159
Remote Similarity	0.5974	NPC470266
Remote Similarity	0.5962	NPC476522
Remote Similarity	0.5962	NPC474986
Remote Similarity	0.5962	NPC476013
Remote Similarity	0.5924	NPC476521
Remote Similarity	0.592	NPC277608
Remote Similarity	0.5914	NPC469308
Remote Similarity	0.5875	NPC204141
Remote Similarity	0.586	NPC217656
Remote Similarity	0.586	NPC476520
Remote Similarity	0.5852	NPC307191
Remote Similarity	0.5852	NPC18335
Remote Similarity	0.5849	NPC476408
Remote Similarity	0.5845	NPC189314
Remote Similarity	0.5828	NPC57279
Remote Similarity	0.5816	NPC63433
Remote Similarity	0.5802	NPC469811
Remote Similarity	0.5794	NPC262236
Remote Similarity	0.5767	NPC321911
Remote Similarity	0.5745	NPC313547
Remote Similarity	0.5741	NPC63545
Remote Similarity	0.5741	NPC143872
Remote Similarity	0.5738	NPC201900
Remote Similarity	0.5729	NPC116555
Remote Similarity	0.5723	NPC120070
Remote Similarity	0.5722	NPC54981
Remote Similarity	0.5706	NPC201380
Remote Similarity	0.5706	NPC179787
Remote Similarity	0.5672	NPC293163
Remote Similarity	0.5663	NPC325903
Remote Similarity	0.5662	NPC59314
Remote Similarity	0.5657	NPC238945
Remote Similarity	0.5652	NPC42483
Remote Similarity	0.5647	NPC225018
Remote Similarity	0.5647	NPC253687
Remote Similarity	0.5641	NPC477419
Remote Similarity	0.5641	NPC477417
Remote Similarity	0.5635	NPC76536
Remote Similarity	0.5634	NPC149621
Remote Similarity	0.5625	NPC240084
Remote Similarity	0.5602	NPC469975

Drug Structure

NPD1807 OpenBabel08211701082D 22 24 0 0 1 0 0 0 0 0999 V2000 7.0327 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 0 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 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 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 -1.4781 0.6581 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 4.4347 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 3.9945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 3 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001435
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3035905
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.17
ALogP	-2.329
MLogP	2.56
XLogP	3.402
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	83.08
RO5 Violation	0