N-((S)-5-Amino-1-(((S)-1-(3-amino-N-(2-amino-2-oxoethyl)propanamido)-3-phenylpropan-2-yl)amino)-1-oxopentan-2-yl)palmitamide

ID: ALA5187361

PubChem CID: 164946828

Max Phase: Preclinical

Molecular Formula: C35H62N6O4

Molecular Weight: 630.92

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H62N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-33(43)40-31(21-18-24-36)35(45)39-30(26-29-19-15-14-16-20-29)27-41(28-32(38)42)34(44)23-25-37/h14-16,19-20,30-31H,2-13,17-18,21-28,36-37H2,1H3,(H2,38,42)(H,39,45)(H,40,43)/t30-,31-/m0/s1

Standard InChI Key:  ZNTVQLYTHZKKRD-CONSDPRKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5187361

   ---

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: 630.92

Molecular Weight (Monoisotopic): 630.4833

AlogP: 4.08

#Rotatable Bonds: 28

Polar Surface Area: 173.64

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.96

CX Basic pKa: 9.73

CX LogP: 3.86

CX LogD: 0.01

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: -0.25

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