ID: ALA4777675

Max Phase: Preclinical

Molecular Formula: C25H23F2N5O

Molecular Weight: 447.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)CC(=O)N(Cc1ccc(-c2cc(F)ccc2-c2nnn[nH]2)cc1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C25H23F2N5O/c1-16(2)13-24(33)32(21-10-7-19(26)8-11-21)15-17-3-5-18(6-4-17)23-14-20(27)9-12-22(23)25-28-30-31-29-25/h3-12,14,16H,13,15H2,1-2H3,(H,28,29,30,31)

Standard InChI Key:  RQUHXGSBGPEBHW-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: 447.49

Molecular Weight (Monoisotopic): 447.1871

AlogP: 5.39

#Rotatable Bonds: 7

Polar Surface Area: 74.77

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.25

CX Basic pKa:

CX LogP: 5.44

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.49

References

1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E.  (2020)  First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters.,  63  (20): [PMID:32946232] [10.1021/acs.jmedchem.0c00588]

Source

Source(1):

• Scientific Literature