ID: ALA5287571

Max Phase: Preclinical

Molecular Formula: C41H68N2O7

Molecular Weight: 701.00

Representations

Canonical SMILES:  CCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O

Standard InChI:  InChI=1S/C41H68N2O7/c1-10-30(44)50-35(37(5,6)46)26-19-24(2)32-33(48-26)34(45)39(8)28-12-11-27-36(3,4)29(13-14-40(27)23-41(28,40)16-15-38(32,39)7)49-31-22-43(17-18-47-31)25-20-42(9)21-25/h24-29,31-35,45-46H,10-23H2,1-9H3/t24-,26-,27+,28+,29+,31+,32+,33+,34+,35+,38-,39-,40-,41+/m1/s1

Standard InChI Key:  WUGZXKLWWMNOBR-DXVDGACZSA-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: 701.00

Molecular Weight (Monoisotopic): 700.5027

AlogP: 5.25

#Rotatable Bonds: 7

Polar Surface Area: 100.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.61

CX Basic pKa: 6.96

CX LogP: 5.08

CX LogD: 4.95

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.35

Np Likeness Score: 2.06

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