(E)-3-(4-(tert-Butyl)benzylidene)-6-((3-(diethylamino)propyl)-amino)-7-fluoro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one

ID: ALA4556245

Chembl Id: CHEMBL4556245

PubChem CID: 155556723

Max Phase: Preclinical

Molecular Formula: C29H37FN4O

Molecular Weight: 476.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C29H37FN4O/c1-6-33(7-2)15-8-14-31-26-19-25-23(18-24(26)30)28(35)34-16-13-21(27(34)32-25)17-20-9-11-22(12-10-20)29(3,4)5/h9-12,17-19,31H,6-8,13-16H2,1-5H3/b21-17+

Standard InChI Key:  DOOJNZDKSPVLSL-HEHNFIMWSA-N

Alternative Forms

1. Parent:

   

   ALA4556245

   ---

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: 476.64

Molecular Weight (Monoisotopic): 476.2951

AlogP: 5.92

#Rotatable Bonds: 8

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.94

CX LogP: 5.23

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.20

References

1. Yin QK, Wang CX, Wang YQ, Guo QL, Zhang ZL, Ou TM, Huang SL, Li D, Wang HG, Tan JH, Chen SB, Huang ZS..  (2019)  Discovery of Isaindigotone Derivatives as Novel Bloom's Syndrome Protein (BLM) Helicase Inhibitors That Disrupt the BLM/DNA Interactions and Regulate the Homologous Recombination Repair.,  62  (6): [PMID:30827110] [10.1021/acs.jmedchem.9b00083]

Source

Source(1):

• Scientific Literature