ID: ALA5185113

Max Phase: Preclinical

Molecular Formula: C34H42N4O4S

Molecular Weight: 602.80

Representations

Canonical SMILES:  CC(C)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C34H42N4O4S/c1-27(2)37-21-23-38(24-22-37)34(40)36-32(26-29-14-8-4-9-15-29)33(39)35-30(19-18-28-12-6-3-7-13-28)20-25-43(41,42)31-16-10-5-11-17-31/h3-17,20,25,27,30,32H,18-19,21-24,26H2,1-2H3,(H,35,39)(H,36,40)/b25-20+/t30-,32-/m0/s1

Standard InChI Key:  WBKKSIZQDJZMID-DPTAGMOHSA-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: 602.80

Molecular Weight (Monoisotopic): 602.2927

AlogP: 4.44

#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: 13.94

CX Basic pKa: 7.57

CX LogP: 4.74

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: -0.61

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