Ethyl 7-Chloro-9-benzyl-4,5,6,9-tetrahydropyrrolo[2',3':3,4]-cyclohepta[1,2-d][1,2]oxazole-8-carboxylate

ID: ALA4760425

Chembl Id: CHEMBL4760425

PubChem CID: 155805049

Max Phase: Preclinical

Molecular Formula: C20H19ClN2O3

Molecular Weight: 370.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(Cl)c2c(n1Cc1ccccc1)-c1oncc1CCC2

Standard InChI:  InChI=1S/C20H19ClN2O3/c1-2-25-20(24)18-16(21)15-10-6-9-14-11-22-26-19(14)17(15)23(18)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3

Standard InChI Key:  XFRCWADOUXNVLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760425

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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: 370.84

Molecular Weight (Monoisotopic): 370.1084

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.08

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.01

References

1. Spanò V,Rocca R,Barreca M,Giallombardo D,Montalbano A,Carbone A,Raimondi MV,Gaudio E,Bortolozzi R,Bai R,Tassone P,Alcaro S,Hamel E,Viola G,Bertoni F,Barraja P.  (2020)  Pyrrolo[2',3':3,4]cyclohepta[1,2-d][1,2]oxazoles, a New Class of Antimitotic Agents Active against Multiple Malignant Cell Types.,  63  (20.0): [PMID:32986419] [10.1021/acs.jmedchem.0c01315]

Source

Source(1):

• Scientific Literature