NPASS drugs

Drug Information

Drug ID:	NPD1731
Drug Name:
Molecular Formula:	C15H20N6O4
Canonical SMILES:	OC(=N)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C([C@@H]1CC(=N1)O)O
Standard InCHI:	InChI=1S/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)/t9-,10-,11-/m0/s1
Standard InCHIKey:	WBGUMUGCONUXFK-DCAQKATOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1731

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	235
0.1-0.2	23018
0.2-0.3	3673
0.3-0.4	2332
0.4-0.5	1266
0.5-0.6	317
0.6-0.7	32
0.7-0.8	8
0.8-0.85	5
0.85-0.9	3
0.9-0.95	1
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
High Similarity	0.9247	NPC60537
High Similarity	0.8699	NPC327477
High Similarity	0.8611	NPC185903
High Similarity	0.8611	NPC286696
Intermediate Similarity	0.8403	NPC237812
Intermediate Similarity	0.8403	NPC18223
Intermediate Similarity	0.8288	NPC210947
Intermediate Similarity	0.8056	NPC235501
Intermediate Similarity	0.8014	NPC126634
Intermediate Similarity	0.7778	NPC180462
Intermediate Similarity	0.7687	NPC25465
Intermediate Similarity	0.76	NPC470140
Intermediate Similarity	0.7568	NPC470138
Intermediate Similarity	0.7566	NPC470139
Intermediate Similarity	0.7548	NPC174020
Intermediate Similarity	0.7429	NPC327613
Intermediate Similarity	0.7162	NPC15566
Remote Similarity	0.6939	NPC238945
Remote Similarity	0.6809	NPC155498
Remote Similarity	0.6786	NPC111132
Remote Similarity	0.6757	NPC313504
Remote Similarity	0.6667	NPC201900
Remote Similarity	0.6587	NPC328924
Remote Similarity	0.657	NPC69843
Remote Similarity	0.6562	NPC470141
Remote Similarity	0.6553	NPC323244
Remote Similarity	0.6545	NPC197068
Remote Similarity	0.6524	NPC210123
Remote Similarity	0.6522	NPC477118
Remote Similarity	0.6513	NPC470142
Remote Similarity	0.6486	NPC477120
Remote Similarity	0.6464	NPC477119
Remote Similarity	0.6463	NPC315642
Remote Similarity	0.6463	NPC74306
Remote Similarity	0.6432	NPC54981
Remote Similarity	0.6408	NPC187191
Remote Similarity	0.6408	NPC326248
Remote Similarity	0.6304	NPC40530
Remote Similarity	0.6304	NPC314281
Remote Similarity	0.6281	NPC71238
Remote Similarity	0.625	NPC273327
Remote Similarity	0.6221	NPC321052
Remote Similarity	0.617	NPC9639
Remote Similarity	0.6131	NPC473376
Remote Similarity	0.6049	NPC282247
Remote Similarity	0.6034	NPC282531
Remote Similarity	0.6012	NPC326694
Remote Similarity	0.6	NPC61198
Remote Similarity	0.6	NPC320818
Remote Similarity	0.5988	NPC243319
Remote Similarity	0.5987	NPC41958
Remote Similarity	0.5976	NPC8590
Remote Similarity	0.5961	NPC476524
Remote Similarity	0.5948	NPC313547
Remote Similarity	0.5943	NPC473646
Remote Similarity	0.5943	NPC207633
Remote Similarity	0.5939	NPC262926
Remote Similarity	0.5912	NPC472790
Remote Similarity	0.5894	NPC54744
Remote Similarity	0.5874	NPC477417
Remote Similarity	0.5874	NPC477419
Remote Similarity	0.5874	NPC320968
Remote Similarity	0.5855	NPC17059
Remote Similarity	0.5833	NPC278549
Remote Similarity	0.5825	NPC213629
Remote Similarity	0.5812	NPC270834
Remote Similarity	0.581	NPC239737
Remote Similarity	0.5806	NPC54214
Remote Similarity	0.5803	NPC476527
Remote Similarity	0.5784	NPC290959
Remote Similarity	0.5783	NPC319221
Remote Similarity	0.5782	NPC293163
Remote Similarity	0.578	NPC232408
Remote Similarity	0.578	NPC64705
Remote Similarity	0.5762	NPC147983
Remote Similarity	0.5762	NPC177996
Remote Similarity	0.5759	NPC252603
Remote Similarity	0.5756	NPC251233
Remote Similarity	0.5756	NPC211820
Remote Similarity	0.575	NPC171317
Remote Similarity	0.5746	NPC124276
Remote Similarity	0.574	NPC30326
Remote Similarity	0.5731	NPC186619
Remote Similarity	0.5728	NPC476525
Remote Similarity	0.5723	NPC89147
Remote Similarity	0.5723	NPC274384
Remote Similarity	0.5723	NPC177169
Remote Similarity	0.5723	NPC317746
Remote Similarity	0.5723	NPC324009
Remote Similarity	0.5721	NPC293917
Remote Similarity	0.5697	NPC246193
Remote Similarity	0.5689	NPC295452
Remote Similarity	0.5689	NPC171393
Remote Similarity	0.5688	NPC156003
Remote Similarity	0.5679	NPC180493
Remote Similarity	0.5667	NPC59314
Remote Similarity	0.5665	NPC318590
Remote Similarity	0.5637	NPC155143
Remote Similarity	0.5634	NPC469717
Remote Similarity	0.5632	NPC107374
Remote Similarity	0.5632	NPC21448
Remote Similarity	0.5632	NPC156461
Remote Similarity	0.5629	NPC476099
Remote Similarity	0.5622	NPC324484
Remote Similarity	0.5619	NPC469814
Remote Similarity	0.5617	NPC109322
Remote Similarity	0.5612	NPC313514
Remote Similarity	0.5605	NPC148385
Remote Similarity	0.5605	NPC63433
Remote Similarity	0.56	NPC189068
Remote Similarity	0.56	NPC164665

Drug Structure

NPD1731 OpenBabel08211701082D 30 32 0 0 1 0 0 0 0 0999 V2000 -4.2701 3.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 4.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 -0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6720 3.8161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 4.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 3.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 -1.6852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 -0.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 2.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 5.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 2.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 4.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 5.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 1.9319 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 11 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 6 0 0 0 9 19 1 0 0 0 0 10 4 1 1 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 1 0 0 0 11 21 1 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 20 2 3 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001603
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.15
ALogP	-2.0453
MLogP	2.01
XLogP	-1.108
HDA	10
HBD	5
Rotatable Bonds	10
TPSA	158.25
RO5 Violation	0