(3-(4-Methoxyphenyl)pyrrolo[1,2-f]phenanthridine-1,2-diyl)dimethanol

ID: ALA4792684

Chembl Id: CHEMBL4792684

PubChem CID: 162670608

Max Phase: Preclinical

Molecular Formula: C25H21NO3

Molecular Weight: 383.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(CO)c(CO)c3c4ccccc4c4ccccc4n23)cc1

Standard InChI:  InChI=1S/C25H21NO3/c1-29-17-12-10-16(11-13-17)24-21(14-27)22(15-28)25-20-8-3-2-6-18(20)19-7-4-5-9-23(19)26(24)25/h2-13,27-28H,14-15H2,1H3

Standard InChI Key:  GHLRAOBYQYBPNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792684

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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: 383.45

Molecular Weight (Monoisotopic): 383.1521

AlogP: 4.91

#Rotatable Bonds: 4

Polar Surface Area: 54.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -0.01

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