(S)-2-(2-((3'-(1-Amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic Acid

ID: ALA4548070

Chembl Id: CHEMBL4548070

Cas Number: 1646682-14-5

PubChem CID: 117819668

Max Phase: Preclinical

Molecular Formula: C23H23NO4

Molecular Weight: 377.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1

Standard InChI:  InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1

Standard InChI Key:  XHLXBWRISOPXQB-OAQYLSRUSA-N

Alternative Forms

1. Parent:

   

   ALA4548070

   2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid

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

Calculated Properties

Molecular Weight: 377.44

Molecular Weight (Monoisotopic): 377.1627

AlogP: 3.55

#Rotatable Bonds: 8

Polar Surface Area: 92.78

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: 8.89

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.23

References

1. Karki RG, Powers J, Mainolfi N, Anderson K, Belanger DB, Liu D, Ji N, Jendza K, Gelin CF, Mac Sweeney A, Solovay C, Delgado O, Crowley M, Liao SM, Argikar UA, Flohr S, La Bonte LR, Lorthiois EL, Vulpetti A, Brown A, Long D, Prentiss M, Gradoux N, de Erkenez A, Cumin F, Adams C, Jaffee B, Mogi M..  (2019)  Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.,  62  (9): [PMID:30995036] [10.1021/acs.jmedchem.9b00271]

Source

Source(1):

• Scientific Literature