N-((S)-6-Amino-1-(((S)-1-(3-amino-N-(2-amino-2-oxoethyl)propanamido)-3-phenylpropan-2-yl)amino)-1-oxohexan-2-yl)stearamide

ID: ALA5204847

PubChem CID: 168296916

Max Phase: Preclinical

Molecular Formula: C38H68N6O4

Molecular Weight: 673.00

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)C(=O)CCN

Standard InChI:  InChI=1S/C38H68N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-36(46)43-34(24-20-21-27-39)38(48)42-33(29-32-22-17-16-18-23-32)30-44(31-35(41)45)37(47)26-28-40/h16-18,22-23,33-34H,2-15,19-21,24-31,39-40H2,1H3,(H2,41,45)(H,42,48)(H,43,46)/t33-,34-/m0/s1

Standard InChI Key:  HNAJRYOTJRIUTN-HEVIKAOCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204847

   ---

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: 673.00

Molecular Weight (Monoisotopic): 672.5302

AlogP: 5.25

#Rotatable Bonds: 31

Polar Surface Area: 173.64

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.99

CX Basic pKa: 10.20

CX LogP: 5.20

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.23

References

1. Zhang X, Wang M, Zhu X, Peng Y, Fu T, Hu CH, Cai J, Liao G..  (2022)  Development of Lipo-γ-AA Peptides as Potent Antifungal Agents.,  65  (11.0): [PMID:35637173] [10.1021/acs.jmedchem.2c00595]

Source

Source(1):

• Scientific Literature