ID: ALA5270344

Max Phase: Preclinical

Molecular Formula: C30H39N5O7S

Molecular Weight: 613.74

Representations

Canonical SMILES:  CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C30H39N5O7S/c1-30(2,3)34-27(39)23-17-43-18-35(23)28(40)25(37)21(14-19-10-6-4-7-11-19)32-26(38)22(15-24(31)36)33-29(41)42-16-20-12-8-5-9-13-20/h4-13,21-23,25,37H,14-18H2,1-3H3,(H2,31,36)(H,32,38)(H,33,41)(H,34,39)/t21-,22-,23-,25-/m0/s1

Standard InChI Key:  NRPPNKRWJBBAOK-LCXINAFSSA-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: 613.74

Molecular Weight (Monoisotopic): 613.2570

AlogP: 1.06

#Rotatable Bonds: 12

Polar Surface Area: 180.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.41

CX Basic pKa:

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -0.22

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