(11-Phenyl-9,14-dihydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline-12,13-diyl)dimethanol

ID: ALA4777713

Chembl Id: CHEMBL4777713

PubChem CID: 162644249

Max Phase: Preclinical

Molecular Formula: C28H23NO2

Molecular Weight: 405.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCc1c(CO)c(-c2ccccc2)n2c1Cc1c(c3ccccc3c3ccccc13)C2

Standard InChI:  InChI=1S/C28H23NO2/c30-16-25-26(17-31)28(18-8-2-1-3-9-18)29-15-24-22-13-7-5-11-20(22)19-10-4-6-12-21(19)23(24)14-27(25)29/h1-13,30-31H,14-17H2

Standard InChI Key:  DKSUFAICVVIKOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777713

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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: 405.50

Molecular Weight (Monoisotopic): 405.1729

AlogP: 5.40

#Rotatable Bonds: 3

Polar Surface Area: 45.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: 0.23

References

1. Patel AS,Jain V,Rao VN,Lin YW,Shah A,Lai KC,Su TL,Lee TC.  (2020)  Design, synthesis and antitumour evaluation of pyrrolo[1,2-f]-phenanthridine and dibenzo[f,h]pyrrolo[1,2-b]isoquinoline derivatives.,  202  [PMID:32622270] [10.1016/j.ejmech.2020.112516]

Source

Source(1):

• Scientific Literature