(3-(4-Fluorophenyl)pyrrolo[1,2-f]phenanthridine-1,2-diyl)bis(methylene)bis(isopropylcarbamate)

ID: ALA4788443

Chembl Id: CHEMBL4788443

PubChem CID: 162668750

Max Phase: Preclinical

Molecular Formula: C32H32FN3O4

Molecular Weight: 541.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c2c3ccccc3c3ccccc3n2c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C32H32FN3O4/c1-19(2)34-31(37)39-17-26-27(18-40-32(38)35-20(3)4)30-25-11-6-5-9-23(25)24-10-7-8-12-28(24)36(30)29(26)21-13-15-22(33)16-14-21/h5-16,19-20H,17-18H2,1-4H3,(H,34,37)(H,35,38)

Standard InChI Key:  FLNPNYSAHDXMDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4788443

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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: 541.62

Molecular Weight (Monoisotopic): 541.2377

AlogP: 7.32

#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: 6.00

CX LogD: 6.00

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.51

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