ID: ALA3126179

Max Phase: Preclinical

Molecular Formula: C22H26N2O2

Molecular Weight: 350.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(OCCCN2CCC(C(O)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C22H26N2O2/c23-17-18-7-9-21(10-8-18)26-16-4-13-24-14-11-20(12-15-24)22(25)19-5-2-1-3-6-19/h1-3,5-10,20,22,25H,4,11-16H2

Standard InChI Key:  SYUGIOGEWUGFJR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 350.46

Molecular Weight (Monoisotopic): 350.1994

AlogP: 3.77

#Rotatable Bonds: 7

Polar Surface Area: 56.49

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 3.31

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.17

References

1. He S, Senter TJ, Pollock J, Han C, Upadhyay SK, Purohit T, Gogliotti RD, Lindsley CW, Cierpicki T, Stauffer SR, Grembecka J..  (2014)  High-affinity small-molecule inhibitors of the menin-mixed lineage leukemia (MLL) interaction closely mimic a natural protein-protein interaction.,  57  (4): [PMID:24472025] [10.1021/jm401868d]

Source

Source(1):

• Scientific Literature