(S)-4-(1-(5-chloro-2-(3-fluorophenoxy)nicotinamido)ethyl)benzoic acid

ID: ALA4099851

Chembl Id: CHEMBL4099851

Cas Number: 847727-81-5

PubChem CID: 11577792

Max Phase: Preclinical

Molecular Formula: C21H16ClFN2O4

Molecular Weight: 414.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C21H16ClFN2O4/c1-12(13-5-7-14(8-6-13)21(27)28)25-19(26)18-9-15(22)11-24-20(18)29-17-4-2-3-16(23)10-17/h2-12H,1H3,(H,25,26)(H,27,28)/t12-/m0/s1

Standard InChI Key:  FKXDPPYCCKCVCW-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4099851

   4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic Acid

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

Calculated Properties

Molecular Weight: 414.82

Molecular Weight (Monoisotopic): 414.0783

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 88.52

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.58

References

1. Okumura Y, Yamagishi T, Nukui S, Nakao K..  (2017)  Discovery of AAT-008, a novel, potent, and selective prostaglandin EP4 receptor antagonist.,  27  (5): [PMID:28169162] [10.1016/j.bmcl.2017.01.067]

Source

Source(1):

• Scientific Literature