(1R,5S)-3-(2-hydroxy-5-phenylpentyl)-1,5-dimethyl-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

ID: ALA5282452

Chembl Id: CHEMBL5282452

Max Phase: Preclinical

Molecular Formula: C24H32N2O2

Molecular Weight: 380.53

Names and Identifiers

Canonical SMILES:  C[C@@]12CN(CC(O)CCCc3ccccc3)C[C@@](C)(C1)c1cccc(=O)n1C2

Standard InChI:  InChI=1S/C24H32N2O2/c1-23-15-24(2,21-12-7-13-22(28)26(21)17-23)18-25(16-23)14-20(27)11-6-10-19-8-4-3-5-9-19/h3-5,7-9,12-13,20,27H,6,10-11,14-18H2,1-2H3/t20?,23-,24+/m0/s1

Standard InChI Key:  QJWOBZCZCISQBL-VXSFFCHMSA-N

Alternative Forms

1. Parent:

   

   ALA5282452

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.53

Molecular Weight (Monoisotopic): 380.2464

AlogP: 3.22

#Rotatable Bonds: 6

Polar Surface Area: 45.47

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.72

CX LogP: 3.36

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: 0.19

References

1. Lei H, Zhang SQ, Fan S, Bai HR, Zhao HY, Mao S, Xin M..  (2021)  Recent Progress of Small Molecule Menin-MLL Interaction Inhibitors as Therapeutic Agents for Acute Leukemia.,  64  (21.0): [PMID:34726905] [10.1021/acs.jmedchem.1c00872]

Source

Source(1):

• Scientific Literature