ID: ALA5273553

Max Phase: Preclinical

Molecular Formula: C25H20F2N4O3

Molecular Weight: 462.46

Representations

Canonical SMILES:  O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1

Standard InChI:  InChI=1S/C25H20F2N4O3/c26-25(27)34-18-5-3-4-16(14-18)28-21-12-13-31(24(21)33)17-10-8-15(9-11-17)22-19-6-1-2-7-20(19)23(32)30-29-22/h1-11,14,21,25,28H,12-13H2,(H,30,32)

Standard InChI Key:  JAGCQTZNUQROMH-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: 462.46

Molecular Weight (Monoisotopic): 462.1503

AlogP: 4.41

#Rotatable Bonds: 6

Polar Surface Area: 87.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.91

CX Basic pKa: 1.77

CX LogP: 3.86

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.81

References

1. Hu Z, Sitkoff D, Glunz PW, Zou Y, Wang C, Muckelbauer JK, Adam LP, Wexler RR, Quan ML..  (2023)  Phthalazinone-based lactams and cyclic ureas as ROCK2 selective inhibitors.,  88  [PMID:37119973] [10.1016/j.bmcl.2023.129304]

2. Hu Z, Sitkoff D, Glunz PW, Zou Y, Wang C, Muckelbauer JK, Adam LP, Wexler RR, Quan ML..  (2023)  Phthalazinone-based lactams and cyclic ureas as ROCK2 selective inhibitors.,  88  [PMID:37119973] [10.1016/j.bmcl.2023.129304]

3. Hu Z, Sitkoff D, Glunz PW, Zou Y, Wang C, Muckelbauer JK, Adam LP, Wexler RR, Quan ML..  (2023)  Phthalazinone-based lactams and cyclic ureas as ROCK2 selective inhibitors.,  88  [PMID:37119973] [10.1016/j.bmcl.2023.129304]

Source

Source(1):

• Scientific Literature