NPASS drugs

Drug Information

Drug ID:	NPD1451
Drug Name:
Molecular Formula:	C14H24N6O4
Canonical SMILES:	NCCCCC(C(=O)O)N=C(C(Cc1[nH]cnc1)N=C(CN)[O-])O
Standard InCHI:	InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/p-1
Standard InCHIKey:	MVORZMQFXBLMHM-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1451

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	156
0.1-0.2	15528
0.2-0.3	10864
0.3-0.4	2549
0.4-0.5	1403
0.5-0.6	338
0.6-0.7	30
0.7-0.8	7
0.8-0.85	6
0.85-0.9	4
0.9-0.95	4
0.95-1	1

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	0.9545	NPC286696
High Similarity	0.9398	NPC185903
High Similarity	0.9318	NPC237812
High Similarity	0.9318	NPC18223
High Similarity	0.9197	NPC327477
High Similarity	0.8939	NPC235501
High Similarity	0.8897	NPC210947
High Similarity	0.8741	NPC126634
High Similarity	0.8519	NPC25465
Intermediate Similarity	0.8496	NPC180462
Intermediate Similarity	0.8435	NPC60537
Intermediate Similarity	0.8273	NPC470140
Intermediate Similarity	0.8248	NPC470138
Intermediate Similarity	0.8227	NPC470139
Intermediate Similarity	0.8194	NPC174020
Intermediate Similarity	0.7941	NPC15566
Intermediate Similarity	0.7863	NPC327613
Intermediate Similarity	0.7442	NPC313504
Intermediate Similarity	0.7308	NPC111132
Intermediate Similarity	0.7197	NPC155498
Intermediate Similarity	0.7114	NPC470141
Intermediate Similarity	0.7092	NPC470142
Remote Similarity	0.6767	NPC326248
Remote Similarity	0.6767	NPC187191
Remote Similarity	0.676	NPC201900
Remote Similarity	0.6711	NPC243319
Remote Similarity	0.6641	NPC9639
Remote Similarity	0.6593	NPC273327
Remote Similarity	0.6517	NPC477118
Remote Similarity	0.6513	NPC238945
Remote Similarity	0.6503	NPC282531
Remote Similarity	0.648	NPC477120
Remote Similarity	0.6402	NPC473646
Remote Similarity	0.6386	NPC323244
Remote Similarity	0.6364	NPC477119
Remote Similarity	0.6353	NPC472790
Remote Similarity	0.6352	NPC315642
Remote Similarity	0.6352	NPC74306
Remote Similarity	0.6352	NPC8590
Remote Similarity	0.6262	NPC328924
Remote Similarity	0.6173	NPC477417
Remote Similarity	0.6173	NPC477419
Remote Similarity	0.6169	NPC246193
Remote Similarity	0.6135	NPC197068
Remote Similarity	0.6114	NPC290959
Remote Similarity	0.6091	NPC54981
Remote Similarity	0.6087	NPC69843
Remote Similarity	0.6031	NPC473376
Remote Similarity	0.603	NPC282247
Remote Similarity	0.6028	NPC295452
Remote Similarity	0.6028	NPC171393
Remote Similarity	0.6027	NPC313547
Remote Similarity	0.5971	NPC293163
Remote Similarity	0.5939	NPC71238
Remote Similarity	0.5939	NPC476524
Remote Similarity	0.5896	NPC124276
Remote Similarity	0.5876	NPC54537
Remote Similarity	0.5871	NPC144223
Remote Similarity	0.5845	NPC59314
Remote Similarity	0.5829	NPC313514
Remote Similarity	0.582	NPC210123
Remote Similarity	0.5813	NPC177996
Remote Similarity	0.5813	NPC262926
Remote Similarity	0.5813	NPC147983
Remote Similarity	0.5801	NPC110500
Remote Similarity	0.5801	NPC203468
Remote Similarity	0.5801	NPC149155
Remote Similarity	0.58	NPC68938
Remote Similarity	0.58	NPC278549
Remote Similarity	0.5792	NPC54744
Remote Similarity	0.5792	NPC283219
Remote Similarity	0.5776	NPC320818
Remote Similarity	0.5776	NPC61198
Remote Similarity	0.5769	NPC267885
Remote Similarity	0.5763	NPC324484
Remote Similarity	0.5743	NPC41958
Remote Similarity	0.5731	NPC321052
Remote Similarity	0.5731	NPC207633
Remote Similarity	0.573	NPC325906
Remote Similarity	0.5727	NPC477420
Remote Similarity	0.5727	NPC477418
Remote Similarity	0.5714	NPC42483
Remote Similarity	0.5714	NPC313897
Remote Similarity	0.5707	NPC126709
Remote Similarity	0.5707	NPC248041
Remote Similarity	0.57	NPC476525
Remote Similarity	0.5691	NPC235684
Remote Similarity	0.5691	NPC62749
Remote Similarity	0.5667	NPC63433
Remote Similarity	0.566	NPC156003
Remote Similarity	0.5641	NPC180493
Remote Similarity	0.5632	NPC321708
Remote Similarity	0.5622	NPC116555
Remote Similarity	0.5621	NPC252603
Remote Similarity	0.5616	NPC320968
Remote Similarity	0.5614	NPC74619
Remote Similarity	0.5614	NPC326694
Remote Similarity	0.5602	NPC186619
Remote Similarity	0.56	NPC239737

Drug Structure

NPD1451 OpenBabel08211700192D 31 31 0 0 1 0 0 0 0 0999 V2000 -5.2722 -3.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 -2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -3.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 -3.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 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 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 -3.8344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4680 -2.2382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9328 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 -2.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -5.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 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 -0.7248 -2.9074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -3.5254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -4.1945 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1622 -1.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 -5.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -5.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6606 -2.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5016 -1.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 -6.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -5.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -0.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 -6.0997 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 10 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 3 0 0 0 12 21 1 0 0 0 0 13 20 2 3 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 M CHG 1 21 -1 M END $$$$

External Identifiers

TTD	DNAP001405
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23724996
ChEBI
CAS Number

Drug Properties

Molecular Weight	339.18
ALogP	-4.1138
MLogP	1.9
XLogP	-4.029
HDA	10
HBD	5
Rotatable Bonds	16
TPSA	186.03
RO5 Violation	1