ID: ALA3237380

Max Phase: Preclinical

Molecular Formula: C30H28ClF4N3O2

Molecular Weight: 460.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc([C@H]2CN(CCc3ccccc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26-;/m1./s1

Standard InChI Key:  YMCMQUBCJGRSFH-JUJAXGASSA-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: 460.00

Molecular Weight (Monoisotopic): 459.1878

AlogP: 6.69

#Rotatable Bonds: 6

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: 9.88

CX LogP: 6.90

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.20

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