1-(1-(2-(6-(3-(Cyclopropylmethoxy)phenoxy)pyridin-3-yl)benzoxazol-6-yl)ethyl)-3,3-dimethylurea

ID: ALA4435891

Chembl Id: CHEMBL4435891

PubChem CID: 130472825

Max Phase: Preclinical

Molecular Formula: C27H28N4O4

Molecular Weight: 472.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(NC(=O)N(C)C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1

Standard InChI:  InChI=1S/C27H28N4O4/c1-17(29-27(32)31(2)3)19-9-11-23-24(13-19)35-26(30-23)20-10-12-25(28-15-20)34-22-6-4-5-21(14-22)33-16-18-7-8-18/h4-6,9-15,17-18H,7-8,16H2,1-3H3,(H,29,32)

Standard InChI Key:  OEQSRPUJHPZGKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435891

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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: 472.55

Molecular Weight (Monoisotopic): 472.2111

AlogP: 5.80

#Rotatable Bonds: 8

Polar Surface Area: 89.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.47

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.60

References

1. Mizojiri R, Asano M, Sasaki M, Satoh Y, Yamamoto Y, Sumi H, Maezaki H..  (2019)  The identification and pharmacological evaluation of potent, selective and orally available ACC1 inhibitor.,  29  (23): [PMID:31672259] [10.1016/j.bmcl.2019.126749]

Source

Source(1):

• Scientific Literature