ID: ALA4530083

Max Phase: Preclinical

Molecular Formula: C23H22N6O

Molecular Weight: 398.47

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1

Standard InChI:  InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)

Standard InChI Key:  ZDLCAMFQMDNCSU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 398.47

Molecular Weight (Monoisotopic): 398.1855

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 112.70

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.96

CX Basic pKa: 11.27

CX LogP: 2.31

CX LogD: 0.02

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -1.20

References

1. Walker AL, Bingham RP, Edgar EV, Ferrie A, Holmes DS, Liddle J, Polyakova O, Rella M, Smith KJ, Thorpe JH, Wang Y, White GV, Young RJ, Hovnanian A..  (2019)  Structure guided drug design to develop kallikrein 5 inhibitors to treat Netherton syndrome.,  29  (12): [PMID:31005442] [10.1016/j.bmcl.2019.04.022]

Source

Source(1):

• Scientific Literature