ID: ALA377169

Max Phase: Preclinical

Molecular Formula: C20H21ClN4O2

Molecular Weight: 384.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-16-12-8-7-11-15(16)21)19(26)25(24(18)3)14-9-5-4-6-10-14/h4-13H,1-3H3,(H2,22,23,27)

Standard InChI Key:  NYMNKQKVDUIVME-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.87

Molecular Weight (Monoisotopic): 384.1353

AlogP: 4.60

#Rotatable Bonds: 4

Polar Surface Area: 68.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.52

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.62

References

1. Bürli RW, Xu H, Zou X, Muller K, Golden J, Frohn M, Adlam M, Plant MH, Wong M, McElvain M, Regal K, Viswanadhan VN, Tagari P, Hungate R..  (2006)  Potent hFPRL1 (ALXR) agonists as potential anti-inflammatory agents.,  16  (14): [PMID:16697190] [10.1016/j.bmcl.2006.04.068]

2. Frohn M, Xu H, Zou X, Chang C, McElvaine M, Plant MH, Wong M, Tagari P, Hungate R, Bürli RW..  (2007)  New 'chemical probes' to examine the role of the hFPRL1 (or ALXR) receptor in inflammation.,  17  (23): [PMID:17920884] [10.1016/j.bmcl.2007.09.043]

Source

Source(1):

• Scientific Literature