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

ID: ALA4103811

Chembl Id: CHEMBL4103811

PubChem CID: 137657331

Max Phase: Preclinical

Molecular Formula: C26H28F4N4O

Molecular Weight: 488.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H28F4N4O/c1-3-33(4-2)12-5-11-31-23-16-22-20(15-21(23)27)25(35)34-13-10-18(24(34)32-22)14-17-6-8-19(9-7-17)26(28,29)30/h6-9,14-16,31H,3-5,10-13H2,1-2H3/b18-14+

Standard InChI Key:  RXGICOIARFRZPM-NBVRZTHBSA-N

Alternative Forms

1. Parent:

   

   ALA4103811

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.53

Molecular Weight (Monoisotopic): 488.2199

AlogP: 5.64

#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: 4.56

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.23

References

1. Wang YQ, Huang ZL, Chen SB, Wang CX, Shan C, Yin QK, Ou TM, Li D, Gu LQ, Tan JH, Huang ZS..  (2017)  Design, Synthesis, and Evaluation of New Selective NM23-H2 Binders as c-MYC Transcription Inhibitors via Disruption of the NM23-H2/G-Quadruplex Interaction.,  60  (16): [PMID:28714689] [10.1021/acs.jmedchem.7b00421]

2. 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