(S)-tert-butyl 2-((2R,3S)-3-(1H-indol-3-yl)-2-(2-oxo-3-(3-phenylpropyl)imidazolidin-1-yl)butanamido)-6-aminohexanoate

ID: ALA5276641

Chembl Id: CHEMBL5276641

Max Phase: Preclinical

Molecular Formula: C34H47N5O4

Molecular Weight: 589.78

Names and Identifiers

Canonical SMILES:  C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCCc2ccccc2)C1=O

Standard InChI:  InChI=1S/C34H47N5O4/c1-24(27-23-36-28-17-9-8-16-26(27)28)30(31(40)37-29(18-10-11-19-35)32(41)43-34(2,3)4)39-22-21-38(33(39)42)20-12-15-25-13-6-5-7-14-25/h5-9,13-14,16-17,23-24,29-30,36H,10-12,15,18-22,35H2,1-4H3,(H,37,40)/t24-,29-,30+/m0/s1

Standard InChI Key:  ZQCUSWUJEJFREJ-QZFRTWIZSA-N

Alternative Forms

1. Parent:

   

   ALA5276641

   ---

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: 589.78

Molecular Weight (Monoisotopic): 589.3628

AlogP: 4.97

#Rotatable Bonds: 14

Polar Surface Area: 120.76

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.54

CX Basic pKa: 10.20

CX LogP: 4.52

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -0.19

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