ID: ALA604395

Max Phase: Preclinical

Molecular Formula: C13H22N5O13P3

Molecular Weight: 549.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C13H22N5O13P3/c1-2-3-6(29-33(24,25)31-34(26,27)30-32(21,22)23)10-8(19)9(20)13(28-10)18-5-17-7-11(14)15-4-16-12(7)18/h4-6,8-10,13,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t6-,8+,9-,10-,13?/m1/s1

Standard InChI Key:  DTPQBXDJPLZKNI-MWQLDZLRSA-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: 549.26

Molecular Weight (Monoisotopic): 549.0427

AlogP: -0.46

#Rotatable Bonds: 10

Polar Surface Area: 279.13

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.89

CX Basic pKa: 4.92

CX LogP: -3.98

CX LogD: -9.09

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: 1.10

References

1. Kappler F, Hai TT, Abo M, Hampton A..  (1982)  Species- or isozyme-specific enzyme inhibitors. 8. Synthesis of disubstituted two-substrate condensation products as inhibitors of rat adenylate kinases.,  25  (10): [PMID:6292418] [10.1021/jm00352a016]

Source

Source(1):

• Scientific Literature