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

ID: ALA5273787

Chembl Id: CHEMBL5273787

Max Phase: Preclinical

Molecular Formula: C21H26N2O2S

Molecular Weight: 370.52

Names and Identifiers

Canonical SMILES:  O=c1cccc2n1C[C@@H]1C[C@H]2CN(CC(O)CSCc2ccccc2)C1

Standard InChI:  InChI=1S/C21H26N2O2S/c24-19(15-26-14-16-5-2-1-3-6-16)13-22-10-17-9-18(12-22)20-7-4-8-21(25)23(20)11-17/h1-8,17-19,24H,9-15H2/t17-,18+,19?/m1/s1

Standard InChI Key:  NAQAQSQPMQDCCJ-YTYFACEESA-N

Alternative Forms

1. Parent:

   

   ALA5273787

   ---

Molecule Features

Natural Product: Yes

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: 370.52

Molecular Weight (Monoisotopic): 370.1715

AlogP: 2.56

#Rotatable Bonds: 6

Polar Surface Area: 45.47

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.75

CX LogP: 1.89

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -0.79

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