N-(2-amino-2-oxoethyl)-2-((2-(N-(4-aminobutyl)-2-(N-cyclohexyl-2-(tridecylamino)acetamido)acetamido)ethyl)(2-aminoethyl)amino)-N-cyclohexylacetamide

ID: ALA4875021

Chembl Id: CHEMBL4875021

PubChem CID: 163321285

Max Phase: Preclinical

Molecular Formula: C41H78N8O5

Molecular Weight: 763.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCNCC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCN)CC(=O)N(CC(N)=O)C1CCCCC1)C1CCCCC1

Standard InChI:  InChI=1S/C41H78N8O5/c1-2-3-4-5-6-7-8-9-10-11-19-27-45-30-38(51)49(36-23-16-13-17-24-36)34-40(53)46(28-20-18-25-42)32-39(52)47(29-26-43)33-41(54)48(31-37(44)50)35-21-14-12-15-22-35/h35-36,45H,2-34,42-43H2,1H3,(H2,44,50)

Standard InChI Key:  ONZAJFMRYMWYTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4875021

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 763.13

Molecular Weight (Monoisotopic): 762.6095

AlogP: 4.05

#Rotatable Bonds: 30

Polar Surface Area: 188.40

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 9.90

CX LogP: 2.86

CX LogD: -2.38

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.08

Np Likeness Score: -0.57

References

1. Green RM, Bicker KL..  (2021)  Discovery and Characterization of a Rapidly Fungicidal and Minimally Toxic Peptoid against Cryptococcus neoformans.,  12  (9.0): [PMID:34531956] [10.1021/acsmedchemlett.1c00327]

Source

Source(1):

• Scientific Literature