ID: ALA4792845

Max Phase: Preclinical

Molecular Formula: C27H33N3O3

Molecular Weight: 447.58

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)c1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1

Standard InChI:  InChI=1S/C27H33N3O3/c1-18(2)21-5-3-6-22(15-21)24(16-25(31)32)27(33)30-14-12-19(17-30)8-10-23-11-9-20-7-4-13-28-26(20)29-23/h3,5-6,9,11,15,19,24H,1,4,7-8,10,12-14,16-17H2,2H3,(H,28,29)(H,31,32)/t19-,24+/m1/s1

Standard InChI Key:  HLYAJAMUFRQZFN-DVECYGJZSA-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: 447.58

Molecular Weight (Monoisotopic): 447.2522

AlogP: 4.51

#Rotatable Bonds: 8

Polar Surface Area: 82.53

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.55

CX Basic pKa: 7.52

CX LogP: 1.83

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -0.15

References

1. Lippa RA,Barrett J,Pal S,Rowedder JE,Murphy JA,Barrett TN.  (2020)  Discovery of the first potent and selective αβ integrin inhibitor based on an amide-containing core.,  208  [PMID:32865176] [10.1016/j.ejmech.2020.112719]

Source

Source(1):

• Scientific Literature