ID: ALA5269116

Max Phase: Preclinical

Molecular Formula: C45H58N2O13

Molecular Weight: 834.96

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccn4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C

Standard InChI:  InChI=1S/C45H58N2O13/c1-24-28(55-38(51)32(49)31(27-18-14-15-21-46-27)47-39(52)60-40(3,4)5)22-45(53)36(56-37(50)26-16-12-11-13-17-26)34-43(10,20-19-29-44(34,23-54-29)57-25(2)48)35-33(30(24)41(45,6)7)58-42(8,9)59-35/h11-18,21,28-29,31-36,49,53H,19-20,22-23H2,1-10H3,(H,47,52)/t28-,29+,31-,32+,33+,34-,35-,36-,43+,44-,45+/m0/s1

Standard InChI Key:  ZMIMZMOHUXCPNI-UMRGHSGGSA-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: 834.96

Molecular Weight (Monoisotopic): 834.3939

AlogP: 5.27

#Rotatable Bonds: 8

Polar Surface Area: 198.27

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.83

CX Basic pKa: 3.96

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.18

Np Likeness Score: 1.49

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