ID: ALA2437492

Max Phase: Preclinical

Molecular Formula: C35H41N3O6S

Molecular Weight: 631.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O

Standard InChI:  InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32?/m0/s1

Standard InChI Key:  KKTYZYHUPKXLPL-FPOKHSHGSA-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: 631.80

Molecular Weight (Monoisotopic): 631.2716

AlogP: 3.23

#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: 12.18

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: 0.14

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