ID: ALA5266850

Max Phase: Preclinical

Molecular Formula: C18H20N4O

Molecular Weight: 308.39

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc3c(c2)CCN(C(=N)N)C3)cc1

Standard InChI:  InChI=1S/C18H20N4O/c1-12-2-4-13(5-3-12)17(23)21-16-7-6-15-11-22(18(19)20)9-8-14(15)10-16/h2-7,10H,8-9,11H2,1H3,(H3,19,20)(H,21,23)

Standard InChI Key:  LFWBKTQJUAJTKE-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: 308.39

Molecular Weight (Monoisotopic): 308.1637

AlogP: 2.50

#Rotatable Bonds: 2

Polar Surface Area: 82.21

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.93

CX LogP: 2.67

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.36

References

1. Peiffer AL, Garlick JM, Wu Y, Wotring JW, Arora S, Harmata AS, Bochar DA, Stephenson CJ, Soellner MB, Sexton JZ, Brooks CL, Mapp AK..  (2023)  TMPRSS2 Inhibitor Discovery Facilitated through an In Silico and Biochemical Screening Platform.,  14  (6): [PMID:37284689] [10.1021/acsmedchemlett.3c00035]

Source

Source(1):

• Scientific Literature