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

ID: ALA4759381

Chembl Id: CHEMBL4759381

PubChem CID: 162658944

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O4

Molecular Weight: 400.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(Cl)c2c(n1Cc1ccccc1OC)-c1oncc1CCC2

Standard InChI:  InChI=1S/C21H21ClN2O4/c1-3-27-21(25)19-17(22)15-9-6-8-13-11-23-28-20(13)18(15)24(19)12-14-7-4-5-10-16(14)26-2/h4-5,7,10-11H,3,6,8-9,12H2,1-2H3

Standard InChI Key:  BPGHMWPXSBECGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759381

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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: 400.86

Molecular Weight (Monoisotopic): 400.1190

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.08

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.02

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