(3-Methylpyrrolo[1,2-f]phenanthridine-1,2-diyl)bis(methylene)bis(ethylcarbamate)

ID: ALA4793381

Chembl Id: CHEMBL4793381

PubChem CID: 162673881

Max Phase: Preclinical

Molecular Formula: C25H27N3O4

Molecular Weight: 433.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c3ccccc3n2c1C

Standard InChI:  InChI=1S/C25H27N3O4/c1-4-26-24(29)31-14-20-16(3)28-22-13-9-8-11-18(22)17-10-6-7-12-19(17)23(28)21(20)15-32-25(30)27-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,30)

Standard InChI Key:  JNPQXTWBLZJLNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793381

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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: 433.51

Molecular Weight (Monoisotopic): 433.2002

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.36

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