ID: ALA5269603

Max Phase: Preclinical

Molecular Formula: C18H16ClN5O2

Molecular Weight: 369.81

Representations

Canonical SMILES:  COc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1

Standard InChI:  InChI=1S/C18H16ClN5O2/c1-26-17-8-4-7-15(24-17)23-16-9-14(11(10-21-16)18(20)25)22-13-6-3-2-5-12(13)19/h2-10H,1H3,(H2,20,25)(H2,21,22,23,24)

Standard InChI Key:  QWJHDFPZYMYNPX-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: 369.81

Molecular Weight (Monoisotopic): 369.0993

AlogP: 3.72

#Rotatable Bonds: 6

Polar Surface Area: 102.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.64

CX Basic pKa: 5.77

CX LogP: 4.80

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.42

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