ID: ALA2437491

Max Phase: Preclinical

Molecular Formula: C33H37N3O6S

Molecular Weight: 603.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O

Standard InChI:  InChI=1S/C33H37N3O6S/c1-33(2)30(31(40)35-28-24-16-10-9-13-22(24)18-26(28)37)36(20-43-33)32(41)29(39)25(17-21-11-5-3-6-12-21)34-27(38)19-42-23-14-7-4-8-15-23/h3-16,25-26,28-30,37,39H,17-20H2,1-2H3,(H,34,38)(H,35,40)/t25-,26+,28-,29-,30?/m0/s1

Standard InChI Key:  YRCXUGKNFBNKLY-RRYHJEBRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 603.74

Molecular Weight (Monoisotopic): 603.2403

AlogP: 2.61

#Rotatable Bonds: 10

Polar Surface Area: 128.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.16

CX Basic pKa:

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: 0.17

References

1. Shultz MD..  (2013)  The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations.,  23  (21): [PMID:24054120] [10.1016/j.bmcl.2013.08.030]

Source

Source(1):

• Scientific Literature