ID: ALA3237386

Max Phase: Preclinical

Molecular Formula: C27H30ClF4N3O2

Molecular Weight: 425.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H29ClFN3.C2HF3O2/c1-25(2,3)16-30-13-12-21(22(15-30)17-6-10-20(27)11-7-17)24-14-23(28-29-24)18-4-8-19(26)9-5-18;3-2(4,5)1(6)7/h4-11,14,21-22H,12-13,15-16H2,1-3H3,(H,28,29);(H,6,7)/t21-,22+;/m1./s1

Standard InChI Key:  GFXYXECJCIISOL-NSLUPJTDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 425.98

Molecular Weight (Monoisotopic): 425.2034

AlogP: 6.49

#Rotatable Bonds: 4

Polar Surface Area: 31.92

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.66

CX LogP: 6.51

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.33

References

1. Graham TH, Shu M, Verras A, Chen Q, Garcia-Calvo M, Li X, Lisnock J, Tong X, Tung EC, Wiltsie J, Hale JJ, Pinto S, Shen DM..  (2014)  Pyrazoles as non-classical bioisosteres in prolylcarboxypeptidase (PrCP) inhibitors.,  24  (7): [PMID:24636945] [10.1016/j.bmcl.2014.02.070]

Source

Source(1):

• Scientific Literature