ID: ALA5288126

Chembl Id: CHEMBL5288126

Max Phase: Preclinical

Molecular Formula: C41H53N5O10

Molecular Weight: 775.90

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)O)c1ccccc1

Standard InChI:  InChI=1S/C41H53N5O10/c1-2-11-29(37(49)40(51)42-22-33(48)45-35(41(52)53)27-15-7-4-8-16-27)44-39(50)36-38-31-24-46(36)23-30(26-13-5-3-6-14-26)43-32(47)21-25-12-9-17-28(20-25)54-19-10-18-34(55-31)56-38/h4,7-9,12,15-17,20,26,29-31,34-36,38H,2-3,5-6,10-11,13-14,18-19,21-24H2,1H3,(H,42,51)(H,43,47)(H,44,50)(H,45,48)(H,52,53)/t29-,30+,31-,34-,35-,36-,38-/m0/s1

Standard InChI Key:  AFUUAGFYLISPHF-IYIHKTFTSA-N

Alternative Forms

1. Parent:

   

   ALA5288126

   ---

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: 775.90

Molecular Weight (Monoisotopic): 775.3792

AlogP: 2.17

#Rotatable Bonds: 12

Polar Surface Area: 201.70

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.41

CX Basic pKa: 6.38

CX LogP: 0.74

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.20

Np Likeness Score: 0.28

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