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

ID: ALA4785651

Chembl Id: CHEMBL4785651

PubChem CID: 332685

Max Phase: Preclinical

Molecular Formula: C27H31N3O4

Molecular Weight: 461.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2c3ccccc3c3ccccc3n12

Standard InChI:  InChI=1S/C27H31N3O4/c1-16(2)28-26(31)33-14-22-18(5)30-24-13-9-8-11-20(24)19-10-6-7-12-21(19)25(30)23(22)15-34-27(32)29-17(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,28,31)(H,29,32)

Standard InChI Key:  ACXGWVONPRDLJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4785651

   [3-methyl-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate

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: 461.56

Molecular Weight (Monoisotopic): 461.2315

AlogP: 5.82

#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: 4.49

CX LogD: 4.49

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.35

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