ID: ALA5279787

Max Phase: Preclinical

Molecular Formula: C20H18ClN5O4

Molecular Weight: 427.85

Representations

Canonical SMILES:  CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1

Standard InChI:  InChI=1S/C20H18ClN5O4/c1-2-29-20(28)30-18-9-5-8-16(26-18)25-17-10-15(12(11-23-17)19(22)27)24-14-7-4-3-6-13(14)21/h3-11H,2H2,1H3,(H2,22,27)(H2,23,24,25,26)

Standard InChI Key:  LGYAXXBEAXZUNZ-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: 427.85

Molecular Weight (Monoisotopic): 427.1047

AlogP: 4.25

#Rotatable Bonds: 7

Polar Surface Area: 128.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.49

CX Basic pKa: 5.73

CX LogP: 5.54

CX LogD: 5.53

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.14

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