(6-(dimethylamino)-3-methylpyrrolo[2,1-a]phthalazine-1,2-diyl)bis(methylene)bis(ethylcarbamate)

ID: ALA4520682

Chembl Id: CHEMBL4520682

PubChem CID: 155542502

Max Phase: Preclinical

Molecular Formula: C22H29N5O4

Molecular Weight: 427.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c(N(C)C)nn2c1C

Standard InChI:  InChI=1S/C22H29N5O4/c1-6-23-21(28)30-12-17-14(3)27-19(18(17)13-31-22(29)24-7-2)15-10-8-9-11-16(15)20(25-27)26(4)5/h8-11H,6-7,12-13H2,1-5H3,(H,23,28)(H,24,29)

Standard InChI Key:  JIPOUCANJVTETG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4520682

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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: 427.51

Molecular Weight (Monoisotopic): 427.2220

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 97.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.70

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.77

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