ID: ALA3237382

Max Phase: Preclinical

Molecular Formula: C30H26ClF4N3O3

Molecular Weight: 473.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H25ClFN3O.C2HF3O2/c29-22-10-6-20(7-11-22)26-16-27(32-31-26)24-14-15-33(18-28(34)21-4-2-1-3-5-21)17-25(24)19-8-12-23(30)13-9-19;3-2(4,5)1(6)7/h1-13,16,24-25H,14-15,17-18H2,(H,31,32);(H,6,7)/t24-,25+;/m1./s1

Standard InChI Key:  MULXWNMTBYLTHZ-KGQXAQPSSA-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: 473.98

Molecular Weight (Monoisotopic): 473.1670

AlogP: 6.33

#Rotatable Bonds: 6

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.43

CX LogP: 6.12

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

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