(6-(1,4'-bipiperidin-1'-yl)-3-methylbenzo[g]pyrrolo[2,1-a]phthalazine-1,2-diyl)dimethanol

ID: ALA4879183

PubChem CID: 164628374

Max Phase: Preclinical

Molecular Formula: C28H34N4O2

Molecular Weight: 458.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CO)c(CO)c2c3cc4ccccc4cc3c(N3CCC(N4CCCCC4)CC3)nn12

Standard InChI:  InChI=1S/C28H34N4O2/c1-19-25(17-33)26(18-34)27-23-15-20-7-3-4-8-21(20)16-24(23)28(29-32(19)27)31-13-9-22(10-14-31)30-11-5-2-6-12-30/h3-4,7-8,15-16,22,33-34H,2,5-6,9-14,17-18H2,1H3

Standard InChI Key:  DLUXMEJVSXHWEI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879183

   ---

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: 458.61

Molecular Weight (Monoisotopic): 458.2682

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 64.24

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 3.73

CX LogD: 1.38

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.62

References

1. Chen TL, Patel AS, Jain V, Kuppusamy R, Lin YW, Hou MH, Su TL, Lee TC..  (2021)  Discovery of Oral Anticancer 1,2-Bis(hydroxymethyl)benzo[g]pyrrolo[2,1-a]phthalazine Hybrids That Inhibit Angiogenesis and Induce DNA Cross-Links.,  64  (17.0): [PMID:34459195] [10.1021/acs.jmedchem.0c01733]

Source

Source(1):

• Scientific Literature