(6-(1,4'-bipiperidin-1'-yl)-3-methylpyrrolo[2,1-a]phthalazine-1,2-diyl)bis(methylene)bis(isopropylcarbamate)

ID: ALA4514483

PubChem CID: 155539330

Max Phase: Preclinical

Molecular Formula: C32H46N6O4

Molecular Weight: 578.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2c3ccccc3c(N3CCC(N4CCCCC4)CC3)nn12

Standard InChI:  InChI=1S/C32H46N6O4/c1-21(2)33-31(39)41-19-27-23(5)38-29(28(27)20-42-32(40)34-22(3)4)25-11-7-8-12-26(25)30(35-38)37-17-13-24(14-18-37)36-15-9-6-10-16-36/h7-8,11-12,21-22,24H,6,9-10,13-20H2,1-5H3,(H,33,39)(H,34,40)

Standard InChI Key:  WYPKCWKXCLFPEX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514483

   ---

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: 578.76

Molecular Weight (Monoisotopic): 578.3581

AlogP: 5.52

#Rotatable Bonds: 8

Polar Surface Area: 100.44

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 4.95

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -0.81

References

1. Chang SM, Jain V, Chen TL, Patel AS, Pidugu HB, Lin YW, Wu MH, Huang JR, Wu HC, Shah A, Su TL, Lee TC..  (2019)  Design and Synthesis of 1,2-Bis(hydroxymethyl)pyrrolo[2,1- a]phthalazine Hybrids as Potent Anticancer Agents that Inhibit Angiogenesis and Induce DNA Interstrand Cross-links.,  62  (5): [PMID:30776229] [10.1021/acs.jmedchem.8b01689]

Source

Source(1):

• Scientific Literature