2-(2,4-dichlorophenyl)-4-isobutyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

ID: ALA5181796

Chembl Id: CHEMBL5181796

PubChem CID: 168277907

Max Phase: Preclinical

Molecular Formula: C19H19Cl2NO3

Molecular Weight: 380.27

Names and Identifiers

Canonical SMILES:  CC(C)CN1CC(c2ccc(Cl)cc2Cl)Oc2ccc(C(=O)O)cc21

Standard InChI:  InChI=1S/C19H19Cl2NO3/c1-11(2)9-22-10-18(14-5-4-13(20)8-15(14)21)25-17-6-3-12(19(23)24)7-16(17)22/h3-8,11,18H,9-10H2,1-2H3,(H,23,24)

Standard InChI Key:  MJRWHAZXYGFMKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181796

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.27

Molecular Weight (Monoisotopic): 379.0742

AlogP: 5.29

#Rotatable Bonds: 4

Polar Surface Area: 49.77

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.03

CX Basic pKa: 1.29

CX LogP: 5.65

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.56

References

1. Li K..  (2021)  Interdiction at a protein-protein interface: MCL-1 inhibitors for oncology.,  32  [PMID:33253879] [10.1016/j.bmcl.2020.127717]

2. Wan Y, Fang G, Chen H, Deng X, Tang Z..  (2021)  Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation.,  226  [PMID:34530384] [10.1016/j.ejmech.2021.113837]

Source

Source(1):

• Scientific Literature