ID: ALA5190923

Max Phase: Preclinical

Molecular Formula: C33H40N4O4S

Molecular Weight: 588.77

Representations

Canonical SMILES:  CCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C33H40N4O4S/c1-2-36-21-23-37(24-22-36)33(39)35-31(26-28-14-8-4-9-15-28)32(38)34-29(19-18-27-12-6-3-7-13-27)20-25-42(40,41)30-16-10-5-11-17-30/h3-17,20,25,29,31H,2,18-19,21-24,26H2,1H3,(H,34,38)(H,35,39)/b25-20+/t29-,31-/m0/s1

Standard InChI Key:  ANTWVJDTXJJPFO-WDJMICGOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 588.77

Molecular Weight (Monoisotopic): 588.2770

AlogP: 4.05

#Rotatable Bonds: 12

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.97

CX Basic pKa: 7.29

CX LogP: 4.32

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -0.62

References

1. Ahmadi R, Emami S..  (2022)  Recent applications of vinyl sulfone motif in drug design and discovery.,  234  [PMID:35305462] [10.1016/j.ejmech.2022.114255]

Source

Source(1):

• Scientific Literature