ID: ALA5277648

Max Phase: Preclinical

Molecular Formula: C33H42N4O8S

Molecular Weight: 654.79

Representations

Canonical SMILES:  CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C2CO[C@H]3OCC1C3C2)S(=O)(=O)c1ccc2oc(NC3CC3)nc2c1

Standard InChI:  InChI=1S/C33H42N4O8S/c1-19(2)15-37(46(40,41)23-10-11-29-27(14-23)35-32(44-29)34-22-8-9-22)16-28(38)26(12-20-6-4-3-5-7-20)36-33(39)45-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-26,28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21?,24?,25?,26-,28+,30-,31-/m0/s1

Standard InChI Key:  YRNAPLKHTYPCBB-WAYMSBLISA-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: 654.79

Molecular Weight (Monoisotopic): 654.2723

AlogP: 3.75

#Rotatable Bonds: 13

Polar Surface Area: 152.46

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.55

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: -0.21

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature