(S)-methyl 2-((S)-2-((S)-2-amino-3-(2-p-tolyl-1H-imidazol-4-yl)propanamido)-3-(1H-indol-3-yl)propanamido)-3-(2-p-tolyl-1H-imidazol-4-yl)propanoate

ID: ALA4088410

Chembl Id: CHEMBL4088410

PubChem CID: 137641608

Max Phase: Preclinical

Molecular Formula: C38H40N8O4

Molecular Weight: 672.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](Cc1c[nH]c(-c2ccc(C)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(C)cc2)n1

Standard InChI:  InChI=1S/C38H40N8O4/c1-22-8-12-24(13-9-22)34-41-20-27(43-34)17-30(39)36(47)45-32(16-26-19-40-31-7-5-4-6-29(26)31)37(48)46-33(38(49)50-3)18-28-21-42-35(44-28)25-14-10-23(2)11-15-25/h4-15,19-21,30,32-33,40H,16-18,39H2,1-3H3,(H,41,43)(H,42,44)(H,45,47)(H,46,48)/t30-,32-,33-/m0/s1

Standard InChI Key:  XJLKCPKNHLRWKH-RGRQWMLTSA-N

Alternative Forms

1. Parent:

   

   ALA4088410

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 672.79

Molecular Weight (Monoisotopic): 672.3173

AlogP: 4.06

#Rotatable Bonds: 13

Polar Surface Area: 183.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.75

CX Basic pKa: 7.52

CX LogP: 4.46

CX LogD: 4.08

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.21

References

1. Sharma KK, Maurya IK, Khan SI, Jacob MR, Kumar V, Tikoo K, Jain R..  (2017)  Discovery of a Membrane-Active, Ring-Modified Histidine Containing Ultrashort Amphiphilic Peptide That Exhibits Potent Inhibition of Cryptococcus neoformans.,  60  (15): [PMID:28697301] [10.1021/acs.jmedchem.7b00481]

Source

Source(1):

• Scientific Literature