ID: ALA4453312

Max Phase: Preclinical

Molecular Formula: C22H25F3N4OS

Molecular Weight: 450.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1

Standard InChI:  InChI=1S/C22H25F3N4OS/c1-30-17-4-2-16(3-5-17)13-29-8-6-15(7-9-29)12-26-20-19-10-18(11-22(23,24)25)31-21(19)28-14-27-20/h2-5,10,14-15H,6-9,11-13H2,1H3,(H,26,27,28)

Standard InChI Key:  JCRVBXWDGWUQPJ-UHFFFAOYSA-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: 450.53

Molecular Weight (Monoisotopic): 450.1701

AlogP: 5.13

#Rotatable Bonds: 7

Polar Surface Area: 50.28

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.75

CX LogP: 4.70

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.57

References

1. Ren J, Xu W, Tang L, Su M, Chen D, Chen YL, Zang Y, Li J, Shen J, Zhou Y, Xiong B..  (2016)  Design and synthesis of benzylpiperidine inhibitors targeting the menin-MLL1 interface.,  26  (18): [PMID:27528435] [10.1016/j.bmcl.2016.07.074]

Source

Source(1):

• Scientific Literature