ID: ALA5270549

Max Phase: Preclinical

Molecular Formula: C18H16ClN5O

Molecular Weight: 353.81

Representations

Canonical SMILES:  Cc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1

Standard InChI:  InChI=1S/C18H16ClN5O/c1-11-5-4-8-16(22-11)24-17-9-15(12(10-21-17)18(20)25)23-14-7-3-2-6-13(14)19/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)

Standard InChI Key:  OYWNKAAPXTYEBN-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: 353.81

Molecular Weight (Monoisotopic): 353.1043

AlogP: 4.02

#Rotatable Bonds: 5

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.08

CX Basic pKa: 5.98

CX LogP: 4.49

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.55

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