5-fluoro-N,N-diisopropyl-2-((4-(7-(((1r,4r)-4-(methylsulfonamido)cyclohexyl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)benzamide

ID: ALA5267644

Chembl Id: CHEMBL5267644

Max Phase: Preclinical

Molecular Formula: C32H47FN6O4S

Molecular Weight: 630.83

Names and Identifiers

Canonical SMILES:  CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(C)(=O)=O)CC3)CC2)C1)C(C)C

Standard InChI:  InChI=1S/C32H47FN6O4S/c1-22(2)39(23(3)4)31(40)27-16-25(33)8-11-28(27)43-29-17-34-21-35-30(29)38-19-32(20-38)12-14-37(15-13-32)18-24-6-9-26(10-7-24)36-44(5,41)42/h8,11,16-17,21-24,26,36H,6-7,9-10,12-15,18-20H2,1-5H3/t24-,26-

Standard InChI Key:  ADHHOUXZPBYYSU-YOCNBXQISA-N

Alternative Forms

1. Parent:

   

   ALA5267644

   ---

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: 630.83

Molecular Weight (Monoisotopic): 630.3364

AlogP: 4.68

#Rotatable Bonds: 10

Polar Surface Area: 107.97

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.75

CX Basic pKa: 9.43

CX LogP: 3.28

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.40

Np Likeness Score: -1.37

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