ID: ALA2112137

Max Phase: Preclinical

Molecular Formula: C14H15N5O8

Molecular Weight: 381.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(O)c2ncn([C@@H]3O[C@@H]4C[C@](CC(=O)O)(C(=O)O)O[C@@H]4[C@H]3O)c2n1

Standard InChI:  InChI=1S/C14H15N5O8/c15-13-17-9-6(10(23)18-13)16-3-19(9)11-7(22)8-4(26-11)1-14(27-8,12(24)25)2-5(20)21/h3-4,7-8,11,22H,1-2H2,(H,20,21)(H,24,25)(H3,15,17,18,23)/t4-,7-,8+,11-,14+/m1/s1

Standard InChI Key:  ZAKOTZHHTPBDQT-XYMPMCKNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 381.30

Molecular Weight (Monoisotopic): 381.0921

AlogP: -1.54

#Rotatable Bonds: 4

Polar Surface Area: 203.14

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.00

CX Basic pKa: 0.94

CX LogP: -1.01

CX LogD: -6.74

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 1.13

References

1. Tulshian D, Czarniecki M, Doll RJ, Ahn HS..  (1993)  Synthesis and phosphodiesterase activity of carboxylic acid mimetics of cyclic guanosine 3',5'-monophosphate.,  36  (9): [PMID:8387599] [10.1021/jm00061a012]

Source

Source(1):

• Scientific Literature