ID: ALA5083305

Max Phase: Preclinical

Molecular Formula: C42H58FN5O6S

Molecular Weight: 780.02

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)N1CCC[C@@H](S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)(OC)C3)cc2)C1

Standard InChI:  InChI=1S/C42H58FN5O6S/c1-4-39(49)47-22-7-11-36(26-47)55(51,52)35-16-14-34(15-17-35)48-28-41(29-48,54-3)27-46-23-18-31(19-24-46)42(30-45-20-8-21-45,32-9-5-10-33(43)25-32)37-12-6-13-38(37)44-40(50)53-2/h4-5,9-10,14-17,25,31,36-38H,1,6-8,11-13,18-24,26-30H2,2-3H3,(H,44,50)/t36-,37+,38+,42+/m1/s1

Standard InChI Key:  XOGANROEWWVGCF-DODHXRRRSA-N

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

Properties

Molecular Weight: 780.02

Molecular Weight (Monoisotopic): 779.4092

AlogP: 4.86

#Rotatable Bonds: 13

Polar Surface Area: 111.73

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.92

CX LogP: 4.42

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.29

Np Likeness Score: -0.84

References

1. Zhang M, Aguilar A, Xu S, Huang L, Chinnaswamy K, Sleger T, Wang B, Gross S, Nicolay BN, Ronseaux S, Harvey K, Wang Y, McEachern D, Kirchhoff PD, Liu Z, Stuckey J, Tron AE, Liu T, Wang S..  (2021)  Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression.,  64  (14.0): [PMID:34196551] [10.1021/acs.jmedchem.1c00789]

Source

Source(1):

• Scientific Literature