ID: ALA5268459

Max Phase: Preclinical

Molecular Formula: C17H14ClN5O2

Molecular Weight: 355.79

Representations

Canonical SMILES:  NC(=O)c1cnc(Nc2ccc(O)cn2)cc1Nc1ccccc1Cl

Standard InChI:  InChI=1S/C17H14ClN5O2/c18-12-3-1-2-4-13(12)22-14-7-16(21-9-11(14)17(19)25)23-15-6-5-10(24)8-20-15/h1-9,24H,(H2,19,25)(H2,20,21,22,23)

Standard InChI Key:  BDFXWFUXDCODKM-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: 355.79

Molecular Weight (Monoisotopic): 355.0836

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.63

CX Basic pKa: 6.06

CX LogP: 4.06

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -0.99

References

1. Thoma G, Vangrevelinghe E, Luneau A, Piechon P, Beerli C, Zerwes HG..  (2023)  Novel Concept for Super-Soft Topical Drugs: Deactivation by an Enzyme-Induced Switch into an Inactive Conformation.,  14  (6): [PMID:37312861] [10.1021/acsmedchemlett.3c00169]

Source

Source(1):

• Scientific Literature