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

ID: ALA4790461

Chembl Id: CHEMBL4790461

PubChem CID: 162669983

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)OCc1cn2c3ccccc3c3ccccc3c2c1COC(=O)NC(C)C

Standard InChI:  InChI=1S/C26H29N3O4/c1-16(2)27-25(30)32-14-18-13-29-23-12-8-7-10-20(23)19-9-5-6-11-21(19)24(29)22(18)15-33-26(31)28-17(3)4/h5-13,16-17H,14-15H2,1-4H3,(H,27,30)(H,28,31)

Standard InChI Key:  AGAKUIVZEKUIKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4790461

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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: 5.51

#Rotatable Bonds: 6

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: 4.29

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

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