4-[2-chloro-4-[3-(1H-imidazol-2-yl)prop-2-enoyl]phenoxy]butanoic acid

ID: ALA4445832

Chembl Id: CHEMBL4445832

PubChem CID: 122226471

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O4

Molecular Weight: 334.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCCOc1ccc(C(=O)/C=C/c2ncc[nH]2)cc1Cl

Standard InChI:  InChI=1S/C16H15ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3-8,10H,1-2,9H2,(H,18,19)(H,21,22)/b6-4+

Standard InChI Key:  JBXMBTHGBFFUJR-GQCTYLIASA-N

Alternative Forms

1. Parent:

   

   ALA4445832

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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: 334.76

Molecular Weight (Monoisotopic): 334.0720

AlogP: 3.20

#Rotatable Bonds: 8

Polar Surface Area: 92.28

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.60

CX Basic pKa: 6.44

CX LogP: 1.15

CX LogD: 0.17

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -0.75

References

1. Omar AM, David T, Pagare PP, Ghatge MS, Chen Q, Mehta A, Zhang Y, Abdulmalik O, Naghi AH, El-Araby ME, Safo MK..  (2019)  Structural modification of azolylacryloyl derivatives yields a novel class of covalent modifiers of hemoglobin as potential antisickling agents.,  10  (11): [PMID:32206236] [10.1039/C9MD00291J]

Source

Source(1):

• Scientific Literature