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

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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

Showing 1 to 10 of 99 entries

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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