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

ID: ALA4797629

Chembl Id: CHEMBL4797629

PubChem CID: 162674718

Max Phase: Preclinical

Molecular Formula: C28H33N3O4

Molecular Weight: 475.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2c3ccccc3c3ccccc3n12

Standard InChI:  InChI=1S/C28H33N3O4/c1-6-24-22(15-34-27(32)29-17(2)3)23(16-35-28(33)30-18(4)5)26-21-13-8-7-11-19(21)20-12-9-10-14-25(20)31(24)26/h7-14,17-18H,6,15-16H2,1-5H3,(H,29,32)(H,30,33)

Standard InChI Key:  HSOFYUYQEHAALZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797629

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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: 475.59

Molecular Weight (Monoisotopic): 475.2471

AlogP: 6.08

#Rotatable Bonds: 7

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: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.40

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