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

ID: ALA4790035

Chembl Id: CHEMBL4790035

PubChem CID: 162669746

Max Phase: Preclinical

Molecular Formula: C32H33N3O4

Molecular Weight: 523.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c2c3ccccc3c3ccccc3n2c1-c1ccccc1

Standard InChI:  InChI=1S/C32H33N3O4/c1-20(2)33-31(36)38-18-26-27(19-39-32(37)34-21(3)4)30-25-16-9-8-14-23(25)24-15-10-11-17-28(24)35(30)29(26)22-12-6-5-7-13-22/h5-17,20-21H,18-19H2,1-4H3,(H,33,36)(H,34,37)

Standard InChI Key:  MIWCFUSRNBIBAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4790035

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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: 523.63

Molecular Weight (Monoisotopic): 523.2471

AlogP: 7.18

#Rotatable Bonds: 7

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.31

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