NPASS drugs

Drug Information

Drug ID:	NPD3108
Drug Name:
Molecular Formula:	C18H25N5O5S
Canonical SMILES:	OC(=O)[C@@H]1CCCN1C(=O)C[C@H](Cc1cnc[nH]1)N=C([C@@H]1CS[C@@H](C(=N1)O)C)O
Standard InCHI:	InChI=1S/C18H25N5O5S/c1-10-16(25)22-13(8-29-10)17(26)21-11(5-12-7-19-9-20-12)6-15(24)23-4-2-3-14(23)18(27)28/h7,9-11,13-14H,2-6,8H2,1H3,(H,19,20)(H,21,26)(H,22,25)(H,27,28)/t10-,11+,13+,14+/m1/s1
Standard InCHIKey:	KKMIYNGUHHOSMX-XWUBHJNHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3108

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	206
0.1-0.2	19811
0.2-0.3	6696
0.3-0.4	2362
0.4-0.5	1449
0.5-0.6	324
0.6-0.7	27
0.7-0.8	13
0.8-0.85	2
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	0.8333	NPC60537
Intermediate Similarity	0.8063	NPC327477
Intermediate Similarity	0.7975	NPC286696
Intermediate Similarity	0.7862	NPC185903
Intermediate Similarity	0.7785	NPC237812
Intermediate Similarity	0.7785	NPC18223
Intermediate Similarity	0.7688	NPC210947
Intermediate Similarity	0.7547	NPC126634
Intermediate Similarity	0.7468	NPC235501
Intermediate Similarity	0.7358	NPC470138
Intermediate Similarity	0.725	NPC25465
Intermediate Similarity	0.7178	NPC470140
Intermediate Similarity	0.7158	NPC313504
Intermediate Similarity	0.7152	NPC470139
Intermediate Similarity	0.7	NPC180462
Remote Similarity	0.6941	NPC174020
Remote Similarity	0.6897	NPC477419
Remote Similarity	0.6897	NPC477417
Remote Similarity	0.6889	NPC472790
Remote Similarity	0.6731	NPC238945
Remote Similarity	0.6667	NPC15566
Remote Similarity	0.6605	NPC323244
Remote Similarity	0.6561	NPC327613
Remote Similarity	0.656	NPC328924
Remote Similarity	0.6529	NPC470141
Remote Similarity	0.6495	NPC477118
Remote Similarity	0.6465	NPC201900
Remote Similarity	0.6462	NPC477120
Remote Similarity	0.646	NPC477418
Remote Similarity	0.646	NPC477420
Remote Similarity	0.6411	NPC54981
Remote Similarity	0.638	NPC470142
Remote Similarity	0.6354	NPC477119
Remote Similarity	0.6318	NPC69843
Remote Similarity	0.628	NPC473376
Remote Similarity	0.6268	NPC71238
Remote Similarity	0.6218	NPC155498
Remote Similarity	0.619	NPC325906
Remote Similarity	0.6169	NPC210123
Remote Similarity	0.6138	NPC324484
Remote Similarity	0.609	NPC111132
Remote Similarity	0.6047	NPC54744
Remote Similarity	0.5991	NPC147983
Remote Similarity	0.5991	NPC177996
Remote Similarity	0.5967	NPC197068
Remote Similarity	0.596	NPC40530
Remote Similarity	0.596	NPC314281
Remote Similarity	0.5936	NPC235866
Remote Similarity	0.5924	NPC273327
Remote Similarity	0.5905	NPC171393
Remote Similarity	0.5905	NPC295452
Remote Similarity	0.5889	NPC8590
Remote Similarity	0.5888	NPC476524
Remote Similarity	0.5872	NPC315126
Remote Similarity	0.5872	NPC324815
Remote Similarity	0.5872	NPC314774
Remote Similarity	0.5862	NPC17059
Remote Similarity	0.586	NPC321052
Remote Similarity	0.586	NPC187191
Remote Similarity	0.586	NPC326248
Remote Similarity	0.5843	NPC278549
Remote Similarity	0.5801	NPC74306
Remote Similarity	0.5801	NPC315642
Remote Similarity	0.5795	NPC290959
Remote Similarity	0.5789	NPC180493
Remote Similarity	0.5764	NPC89987
Remote Similarity	0.5753	NPC282247
Remote Similarity	0.5741	NPC476525
Remote Similarity	0.5739	NPC63279
Remote Similarity	0.5737	NPC477634
Remote Similarity	0.5735	NPC293917
Remote Similarity	0.5734	NPC320968
Remote Similarity	0.5714	NPC297642
Remote Similarity	0.5714	NPC243319
Remote Similarity	0.5708	NPC110602
Remote Similarity	0.5708	NPC31385
Remote Similarity	0.5708	NPC75726
Remote Similarity	0.5707	NPC195140
Remote Similarity	0.5697	NPC41958
Remote Similarity	0.5694	NPC294693
Remote Similarity	0.5691	NPC282531
Remote Similarity	0.5687	NPC171317
Remote Similarity	0.5681	NPC477633
Remote Similarity	0.568	NPC213629
Remote Similarity	0.5668	NPC314056
Remote Similarity	0.5664	NPC64216
Remote Similarity	0.5646	NPC476414
Remote Similarity	0.5642	NPC478158
Remote Similarity	0.5642	NPC320818
Remote Similarity	0.5641	NPC9639
Remote Similarity	0.5637	NPC228835
Remote Similarity	0.5632	NPC144223
Remote Similarity	0.5608	NPC328479
Remote Similarity	0.5608	NPC473646
Remote Similarity	0.5607	NPC54537
Remote Similarity	0.56	NPC478013

Drug Structure

NPD3108 OpenBabel08211702562D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 1.6275 -3.9945 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 0.1494 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 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 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 1 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 -0.8660 0.5000 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 4.5575 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -2.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -1.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 1.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 1 1 1 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 5 1 6 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 1 0 0 0 13 22 1 0 0 0 0 14 18 1 6 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 21 2 3 0 0 0 17 26 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 20 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011000
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71311951
ChEBI
CAS Number

Drug Properties

Molecular Weight	423.16
ALogP	-1.7125
MLogP	2.23
XLogP	-0.212
HDA	10
HBD	4
Rotatable Bonds	12
TPSA	176.77
RO5 Violation	0