(S)-1-(2-Cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone

ID: ALA4218735

Chembl Id: CHEMBL4218735

PubChem CID: 137321204

Max Phase: Preclinical

Molecular Formula: C26H31N3O2

Molecular Weight: 417.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1

Standard InChI:  InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1

Standard InChI Key:  ARWMKZDWGIOCEU-AREMUKBSSA-N

Alternative Forms

1. Parent:

   

   ALA4218735

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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: 417.55

Molecular Weight (Monoisotopic): 417.2416

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 55.81

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.59

CX LogP: 2.80

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.78

Np Likeness Score: 0.08

References

1. Law RP, Atkinson SJ, Bamborough P, Chung CW, Demont EH, Gordon LJ, Lindon M, Prinjha RK, Watson AJB, Hirst DJ..  (2018)  Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain.,  61  (10): [PMID:29656650] [10.1021/acs.jmedchem.7b01666]

2. Carrasco K, Montersino C, Derviaux C, Saez-Ayala M, Hoffer L, Restouin A, Castellano R, Casassa J, Roche P, Pasquier E, Combes S, Morelli X, Collette Y, Betzi S..  (2022)  CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation.,  65  (7.0): [PMID:35348328] [10.1021/acs.jmedchem.1c02168]

Source

Source(1):

• Scientific Literature