ID: ALA5276872

Chembl Id: CHEMBL5276872

Max Phase: Preclinical

Molecular Formula: C45H61N5O10

Molecular Weight: 832.01

Names and Identifiers

Canonical SMILES:  CCC[C@H](NC(=O)[C@@H]1[C@H]2O[C@H]3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)CN1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1

Standard InChI:  InChI=1S/C45H61N5O10/c1-5-14-32(40(53)43(55)46-25-36(52)49-38(30-18-10-7-11-19-30)44(56)60-45(2,3)4)48-42(54)39-41-34-27-50(39)26-33(29-16-8-6-9-17-29)47-35(51)24-28-15-12-20-31(23-28)57-22-13-21-37(58-34)59-41/h7,10-12,15,18-20,23,29,32-34,37-39,41H,5-6,8-9,13-14,16-17,21-22,24-27H2,1-4H3,(H,46,55)(H,47,51)(H,48,54)(H,49,52)/t32-,33+,34-,37-,38-,39-,41-/m0/s1

Standard InChI Key:  KOEJRJBVPQBUHW-YJLZAUHASA-N

Alternative Forms

1. Parent:

   

   ALA5276872

   ---

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

Calculated Properties

Molecular Weight: 832.01

Molecular Weight (Monoisotopic): 831.4418

AlogP: 3.43

#Rotatable Bonds: 12

Polar Surface Area: 190.70

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.40

CX Basic pKa: 6.38

CX LogP: 4.58

CX LogD: 4.54

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.18

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