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

ID: ALA4787754

Chembl Id: CHEMBL4787754

PubChem CID: 162669633

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c3ccccc3n2c1CC

Standard InChI:  InChI=1S/C26H29N3O4/c1-4-22-20(15-32-25(30)27-5-2)21(16-33-26(31)28-6-3)24-19-13-8-7-11-17(19)18-12-9-10-14-23(18)29(22)24/h7-14H,4-6,15-16H2,1-3H3,(H,27,30)(H,28,31)

Standard InChI Key:  QKHZYIUHXKWXAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787754

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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: 447.54

Molecular Weight (Monoisotopic): 447.2158

AlogP: 5.30

#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: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.41

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