ID: ALA5276382

Max Phase: Preclinical

Molecular Formula: C21H24N4O7S

Molecular Weight: 476.51

Representations

Canonical SMILES:  O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1COCN1S(=O)(=O)c1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C21H24N4O7S/c26-19(18-13-32-14-25(18)33(30,31)16-9-5-2-6-10-16)24-17(20(27)28)12-23-21(29)22-11-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,24,26)(H,27,28)(H2,22,23,29)/t17-,18-/m0/s1

Standard InChI Key:  CMAJZWVPCYATQW-ROUUACIJSA-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: 476.51

Molecular Weight (Monoisotopic): 476.1366

AlogP: 0.10

#Rotatable Bonds: 9

Polar Surface Area: 154.14

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.15

CX Basic pKa:

CX LogP: 0.35

CX LogD: -3.10

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.03

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