ID: ALA277816

Max Phase: Preclinical

Molecular Formula: C18H22N6O2

Molecular Weight: 354.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1

Standard InChI:  InChI=1S/C18H22N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-12H,9-10H2,1-4H3/t11-,12+

Standard InChI Key:  HGXYUDRHKSGZCJ-TXEJJXNPSA-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: 354.41

Molecular Weight (Monoisotopic): 354.1804

AlogP: 1.78

#Rotatable Bonds: 4

Polar Surface Area: 92.18

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa: 4.16

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.59

References

1. Chu-Moyer MY, Ballinger WE, Beebe DA, Coutcher JB, Day WW, Li J, Oates PJ, Weekly RM..  (2002)  SAR and species/stereo-selective metabolism of the sorbitol dehydrogenase inhibitor, CP-470,711.,  12  (11): [PMID:12031323] [10.1016/s0960-894x(02)00208-1]

Source

Source(1):

• Scientific Literature