ID: ALA5286317

Max Phase: Preclinical

Molecular Formula: C23H28N4O7S

Molecular Weight: 504.57

Representations

Canonical SMILES:  CC1O[C@H](C)N(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C23H28N4O7S/c1-15-20(27(16(2)34-15)35(32,33)18-11-7-4-8-12-18)21(28)26-19(22(29)30)14-25-23(31)24-13-17-9-5-3-6-10-17/h3-12,15-16,19-20H,13-14H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,31)/t15?,16-,19+,20+/m1/s1

Standard InChI Key:  PYOAJLYUVZTXSE-IUTZXFJFSA-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: 504.57

Molecular Weight (Monoisotopic): 504.1679

AlogP: 0.88

#Rotatable Bonds: 9

Polar Surface Area: 154.14

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.26

CX Basic pKa:

CX LogP: 1.00

CX LogD: -2.44

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.73

References

1. Kashif Khan R, Meanwell NA, Hager HH..  (2022)  Pseudoprolines as stereoelectronically tunable proline isosteres.,  75  [PMID:36096342] [10.1016/j.bmcl.2022.128983]

Source

Source(1):

• Scientific Literature