ID: ALA5172182

Max Phase: Preclinical

Molecular Formula: C18H19N9O4

Molecular Weight: 425.41

Representations

Canonical SMILES:  O=C(NO)c1cnc(N2CCC(NC(=O)c3cnc(-n4cccn4)nc3O)CC2)nc1

Standard InChI:  InChI=1S/C18H19N9O4/c28-14(25-31)11-8-19-17(20-9-11)26-6-2-12(3-7-26)23-15(29)13-10-21-18(24-16(13)30)27-5-1-4-22-27/h1,4-5,8-10,12,31H,2-3,6-7H2,(H,23,29)(H,25,28)(H,21,24,30)

Standard InChI Key:  WXBFFCPFJFYHFX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 425.41

Molecular Weight (Monoisotopic): 425.1560

AlogP: -0.32

#Rotatable Bonds: 5

Polar Surface Area: 171.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa: 2.52

CX LogP: 0.35

CX LogD: 0.33

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.87

References

1. Wei H, Gou W, Gao J, Ning H, Song Y, Li D, Qin Y, Hou W, Li Y..  (2022)  Novel PHD2/HDACs hybrid inhibitors protect against cisplatin-induced acute kidney injury.,  230  [PMID:35033824] [10.1016/j.ejmech.2022.114115]

Source

Source(1):

• Scientific Literature