Pyrrolo[1,2-f]phenanthridine-1,2-diylbis(methylene)bis(ethylcarbamate)

ID: ALA4792714

Chembl Id: CHEMBL4792714

PubChem CID: 162670750

Max Phase: Preclinical

Molecular Formula: C24H25N3O4

Molecular Weight: 419.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)OCc1cn2c3ccccc3c3ccccc3c2c1COC(=O)NCC

Standard InChI:  InChI=1S/C24H25N3O4/c1-3-25-23(28)30-14-16-13-27-21-12-8-7-10-18(21)17-9-5-6-11-19(17)22(27)20(16)15-31-24(29)26-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,25,28)(H,26,29)

Standard InChI Key:  UOZRGFGPSOHIBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792714

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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: 419.48

Molecular Weight (Monoisotopic): 419.1845

AlogP: 4.74

#Rotatable Bonds: 6

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.33

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