ID: ALA5274193

Max Phase: Preclinical

Molecular Formula: C37H43N7O5S

Molecular Weight: 697.86

Representations

Canonical SMILES:  CC1(C)SC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1

Standard InChI:  InChI=1S/C37H43N7O5S/c1-37(2)44(36(49)30(18-24-13-7-4-8-14-24)43-33(46)27(38)17-23-11-5-3-6-12-23)31(22-50-37)35(48)42-29(34(47)41-21-32(39)45)19-25-20-40-28-16-10-9-15-26(25)28/h3-16,20,27,29-31,40H,17-19,21-22,38H2,1-2H3,(H2,39,45)(H,41,47)(H,42,48)(H,43,46)/t27-,29-,30-,31-/m0/s1

Standard InChI Key:  CSLJVJOUANNCSL-QBCKSJLUSA-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: 697.86

Molecular Weight (Monoisotopic): 697.3046

AlogP: 1.77

#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: 12.03

CX Basic pKa: 7.71

CX LogP: 1.73

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.17

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