ID: ALA5088381

Max Phase: Preclinical

Molecular Formula: C22H23ClF3N7O

Molecular Weight: 457.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.Cl

Standard InChI:  InChI=1S/C22H22F3N7O.ClH/c1-11-18(12(2)33-32-11)17-6-5-14-15(9-27-20(14)30-17)19-16(22(23,24)25)10-28-21(31-19)29-13-4-3-7-26-8-13;/h5-6,9-10,13,26H,3-4,7-8H2,1-2H3,(H,27,30)(H,28,29,31);1H/t13-;/m0./s1

Standard InChI Key:  HWQUEZSQZFCECF-ZOWNYOTGSA-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: 457.46

Molecular Weight (Monoisotopic): 457.1838

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 104.55

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.50

CX Basic pKa: 9.39

CX LogP: 3.19

CX LogD: 1.21

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.11

References

1. Marineau JJ, Hamman KB, Hu S, Alnemy S, Mihalich J, Kabro A, Whitmore KM, Winter DK, Roy S, Ciblat S, Ke N, Savinainen A, Wilsily A, Malojcic G, Zahler R, Schmidt D, Bradley MJ, Waters NJ, Chuaqui C..  (2022)  Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7.,  65  (2.0): [PMID:34726887] [10.1021/acs.jmedchem.1c01171]

Source

Source(1):

• Scientific Literature