ID: ALA5280720

Max Phase: Preclinical

Molecular Formula: C22H27ClN6O4S

Molecular Weight: 507.02

Representations

Canonical SMILES:  CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4cnc(Cl)cn4)C3=O)cc2)CCC1

Standard InChI:  InChI=1S/C22H27ClN6O4S/c1-34(32,33)26-14-22(9-3-10-22)15-5-7-16(8-6-15)29-11-2-4-17(20(29)30)27-21(31)28-19-13-24-18(23)12-25-19/h5-8,12-13,17,26H,2-4,9-11,14H2,1H3,(H2,25,27,28,31)/t17-/m1/s1

Standard InChI Key:  CYOMWLMHUQWPLO-QGZVFWFLSA-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: 507.02

Molecular Weight (Monoisotopic): 506.1503

AlogP: 2.42

#Rotatable Bonds: 7

Polar Surface Area: 133.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa:

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.32

References

1. Maciuszek M, Cacace A, Brennan E, Godson C, Chapman TM..  (2021)  Recent advances in the design and development of formyl peptide receptor 2 (FPR2/ALX) agonists as pro-resolving agents with diverse therapeutic potential.,  213  [PMID:33486199] [10.1016/j.ejmech.2021.113167]

Source

Source(1):

• Scientific Literature