ID: ALA5076001

Max Phase: Preclinical

Molecular Formula: C33H41FN4O4S

Molecular Weight: 608.78

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1

Standard InChI:  InChI=1S/C33H41FN4O4S/c1-42-32(39)36-31-7-3-6-30(31)33(22-35,25-4-2-5-26(34)18-25)24-14-16-37(17-15-24)19-23-20-38(21-23)27-8-10-28(11-9-27)43(40,41)29-12-13-29/h2,4-5,8-11,18,23-24,29-31H,3,6-7,12-17,19-21H2,1H3,(H,36,39)/t30-,31-,33-/m0/s1

Standard InChI Key:  SEOLXQHWWAZPIW-PHDGFQFKSA-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: 608.78

Molecular Weight (Monoisotopic): 608.2833

AlogP: 4.90

#Rotatable Bonds: 9

Polar Surface Area: 102.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.73

CX LogP: 4.47

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.43

Np Likeness Score: -1.36

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