(E)-3-(3'-(Hydroxymethyl)-5-(3-phenylpropanamido)-[1,1'-biphenyl]-3-yl)acrylic Acid

ID: ALA4551043

Chembl Id: CHEMBL4551043

PubChem CID: 142412606

Max Phase: Preclinical

Molecular Formula: C25H23NO4

Molecular Weight: 401.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)/C=C/c1cc(NC(=O)CCc2ccccc2)cc(-c2cccc(CO)c2)c1

Standard InChI:  InChI=1S/C25H23NO4/c27-17-20-7-4-8-21(14-20)22-13-19(10-12-25(29)30)15-23(16-22)26-24(28)11-9-18-5-2-1-3-6-18/h1-8,10,12-16,27H,9,11,17H2,(H,26,28)(H,29,30)/b12-10+

Standard InChI Key:  SSUFRJNUGOYRHF-ZRDIBKRKSA-N

Alternative Forms

1. Parent:

   

   ALA4551043

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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: 401.46

Molecular Weight (Monoisotopic): 401.1627

AlogP: 4.52

#Rotatable Bonds: 8

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.94

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.37

References

1. Verma K, Zang T, Penning TM, Trippier PC..  (2019)  Potent and Highly Selective Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors Act as Chemotherapeutic Potentiators in Acute Myeloid Leukemia and T-Cell Acute Lymphoblastic Leukemia.,  62  (7): [PMID:30836001] [10.1021/acs.jmedchem.9b00090]

Source

Source(1):

• Scientific Literature