NA

ID: ALA4791190

PubChem CID: 162671426

Max Phase: Preclinical

Molecular Formula: C36H35Cl2FN6O2

Molecular Weight: 673.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)N2CCCCC2)ccn2c3c(nc12)[C@@H]1[C@H](CC3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F

Standard InChI:  InChI=1S/C36H35Cl2FN6O2/c1-19-22(34(46)43-14-3-2-4-15-43)12-16-44-27-10-9-26-28(31(27)42-33(19)44)29(23-11-13-40-32(38)30(23)39)36(45(26)18-20-5-6-20)24-8-7-21(37)17-25(24)41-35(36)47/h7-8,11-13,16-17,20,26,28-29H,2-6,9-10,14-15,18H2,1H3,(H,41,47)/t26-,28+,29-,36+/m0/s1

Standard InChI Key:  LGTQNNAQFSBIOI-KYGJZVIOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4791190

   ---

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: 673.62

Molecular Weight (Monoisotopic): 672.2183

AlogP: 6.87

#Rotatable Bonds: 4

Polar Surface Area: 82.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.30

CX Basic pKa: 6.31

CX LogP: 5.64

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.24

Np Likeness Score: -0.68

References

1. Abdel-Magid AF..  (2021)  Reactivation of the Guardian of the Genome P53: A Promising Strategy for Treatment of Cancer.,  12  (3.0): [PMID:33738057] [10.1021/acsmedchemlett.1c00098]

Source

Source(1):

• Scientific Literature