ID: ALA5284532

Max Phase: Preclinical

Molecular Formula: C35H39N7O5S

Molecular Weight: 669.81

Representations

Canonical SMILES:  NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CSCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1

Standard InChI:  InChI=1S/C35H39N7O5S/c36-26(15-22-9-3-1-4-10-22)32(44)41-29(16-23-11-5-2-6-12-23)35(47)42-21-48-20-30(42)34(46)40-28(33(45)39-19-31(37)43)17-24-18-38-27-14-8-7-13-25(24)27/h1-14,18,26,28-30,38H,15-17,19-21,36H2,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)/t26-,28-,29-,30-/m0/s1

Standard InChI Key:  XMLNBLQJGFSMDT-SYKYGTKKSA-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: 669.81

Molecular Weight (Monoisotopic): 669.2733

AlogP: 1.00

#Rotatable Bonds: 14

Polar Surface Area: 192.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.97

CX Basic pKa: 7.71

CX LogP: 1.10

CX LogD: 0.62

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.42

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