ID: ALA3237373

Max Phase: Preclinical

Molecular Formula: C37H35ClF4N2O3

Molecular Weight: 553.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H](NCc2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1)N1CC(c2ccccc2)(c2ccccc2)C1

Standard InChI:  InChI=1S/C35H34ClFN2O.C2HF3O2/c36-29-15-11-25(12-16-29)22-38-31-19-20-32(33(21-31)26-13-17-30(37)18-14-26)34(40)39-23-35(24-39,27-7-3-1-4-8-27)28-9-5-2-6-10-28;3-2(4,5)1(6)7/h1-18,31-33,38H,19-24H2;(H,6,7)/t31-,32-,33+;/m1./s1

Standard InChI Key:  USMKLBUUAKGDPW-BAKKYWBDSA-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: 553.12

Molecular Weight (Monoisotopic): 552.2344

AlogP: 7.35

#Rotatable Bonds: 7

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.43

CX LogP: 7.49

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -0.46

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