ID: ALA5094834

Max Phase: Preclinical

Molecular Formula: C36H49N3O5

Molecular Weight: 603.80

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCOCC3)c(-c3ccccc3)cc2=O)C2(CCCC2)C1

Standard InChI:  InChI=1S/C36H49N3O5/c1-27(22-28-10-4-2-5-11-28)33(41)38-17-16-36(43,35(25-38)14-8-9-15-35)26-39-24-31(34(42)37-18-20-44-21-19-37)30(23-32(39)40)29-12-6-3-7-13-29/h3,6-7,12-13,23-24,27-28,43H,2,4-5,8-11,14-22,25-26H2,1H3/t27-,36-/m1/s1

Standard InChI Key:  CWIORHAAEFGDBO-CXNHSUMOSA-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: 603.80

Molecular Weight (Monoisotopic): 603.3672

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.88

CX Basic pKa: 0.59

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.47

Np Likeness Score: -0.32

References

1.  (2020)  Usp19 inhibitors for use in therapy, 

Source

Source(1):

• Patent Bioactivity Data