ID: ALA5198546

Max Phase: Preclinical

Molecular Formula: C37H40N4O4S

Molecular Weight: 636.82

Representations

Canonical SMILES:  O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C37H40N4O4S/c42-36(38-32(22-21-30-13-5-1-6-14-30)23-28-46(44,45)34-19-11-4-12-20-34)35(29-31-15-7-2-8-16-31)39-37(43)41-26-24-40(25-27-41)33-17-9-3-10-18-33/h1-20,23,28,32,35H,21-22,24-27,29H2,(H,38,42)(H,39,43)/b28-23+/t32-,35-/m0/s1

Standard InChI Key:  KJIFXWBFZRPVFW-HGMOAFFDSA-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: 636.82

Molecular Weight (Monoisotopic): 636.2770

AlogP: 5.23

#Rotatable Bonds: 12

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.95

CX Basic pKa: 3.42

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: -0.63

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