ID: ALA4849358

Max Phase: Preclinical

Molecular Formula: C28H30FN3O5S

Molecular Weight: 539.63

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(N(CCN2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C28H30FN3O5S/c29-23-10-14-25(15-11-23)38(36,37)32(19-18-31-16-4-5-17-31)24-12-8-22(9-13-24)27(33)30-26(28(34)35)20-21-6-2-1-3-7-21/h1-3,6-15,26H,4-5,16-20H2,(H,30,33)(H,34,35)/t26-/m0/s1

Standard InChI Key:  KWUAUZSXVLNUAM-SANMLTNESA-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: 539.63

Molecular Weight (Monoisotopic): 539.1890

AlogP: 3.54

#Rotatable Bonds: 11

Polar Surface Area: 107.02

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.08

CX Basic pKa: 7.43

CX LogP: 1.30

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.35

References

1. Laura M, Ronan G, Vy LB, Valentin G, Omar CA, Virgyl C, Piveteau C, Melissa R, Charlotte F, Sandrine W, Julie C, Julie DR, Damien B, Florence L, Peter VE, Benoit D, Rebecca DP..  (2021)  Modulators of hERAP2 discovered by high-throughput screening.,  211  [PMID:33359953] [10.1016/j.ejmech.2020.113053]

Source

Source(1):

• Scientific Literature