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

ID: ALA4748930

Chembl Id: CHEMBL4748930

PubChem CID: 162650561

Max Phase: Preclinical

Molecular Formula: C22H23ClN2O5

Molecular Weight: 430.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(Cl)c2c(n1Cc1cc(OC)ccc1OC)-c1oncc1CCC2

Standard InChI:  InChI=1S/C22H23ClN2O5/c1-4-29-22(26)20-18(23)16-7-5-6-13-11-24-30-21(13)19(16)25(20)12-14-10-15(27-2)8-9-17(14)28-3/h8-11H,4-7,12H2,1-3H3

Standard InChI Key:  XHGPNFMFDGRMNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748930

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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: 430.89

Molecular Weight (Monoisotopic): 430.1295

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.08

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.92

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