(3-(4-Methoxyphenyl)pyrrolo[1,2-f]phenanthridine-1,2-diyl)bis(methylene)bis(iso-propylcarbamate)

ID: ALA4777736

Chembl Id: CHEMBL4777736

PubChem CID: 162644314

Max Phase: Preclinical

Molecular Formula: C33H35N3O5

Molecular Weight: 553.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3c4ccccc4c4ccccc4n23)cc1

Standard InChI:  InChI=1S/C33H35N3O5/c1-20(2)34-32(37)40-18-27-28(19-41-33(38)35-21(3)4)31-26-12-7-6-10-24(26)25-11-8-9-13-29(25)36(31)30(27)22-14-16-23(39-5)17-15-22/h6-17,20-21H,18-19H2,1-5H3,(H,34,37)(H,35,38)

Standard InChI Key:  OUKVFGWIRGWGSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777736

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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: 553.66

Molecular Weight (Monoisotopic): 553.2577

AlogP: 7.19

#Rotatable Bonds: 8

Polar Surface Area: 90.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.32

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