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

ID: ALA4791406

Chembl Id: CHEMBL4791406

PubChem CID: 162671880

Max Phase: Preclinical

Molecular Formula: C23H21NO2

Molecular Weight: 343.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CO)c(CO)c2n1Cc1c(c3ccccc3c3ccccc13)C2

Standard InChI:  InChI=1S/C23H21NO2/c1-14-21(12-25)22(13-26)23-10-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20(19)11-24(14)23/h2-9,25-26H,10-13H2,1H3

Standard InChI Key:  VOAQZZCNCGIJHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791406

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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: 343.43

Molecular Weight (Monoisotopic): 343.1572

AlogP: 4.04

#Rotatable Bonds: 2

Polar Surface Area: 45.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.48

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