ID: ALA2163900

Max Phase: Preclinical

Molecular Formula: C35H48N10O3

Molecular Weight: 656.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C35H48N10O3/c36-28(14-9-21-42-35(39)40)31(46)45-30(22-24-16-18-27(19-17-24)26-12-5-2-6-13-26)33(48)44-29(15-7-8-20-41-34(37)38)32(47)43-23-25-10-3-1-4-11-25/h1-6,10-13,16-19,28-30H,7-9,14-15,20-23,36H2,(H,43,47)(H,44,48)(H,45,46)(H4,37,38,41)(H4,39,40,42)/t28-,29-,30-/m0/s1

Standard InChI Key:  OZCKRVTUFZBKFF-DTXPUJKBSA-N

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

Properties

Molecular Weight: 656.84

Molecular Weight (Monoisotopic): 656.3911

AlogP: 1.43

#Rotatable Bonds: 19

Polar Surface Area: 237.12

Molecular Species: BASE

HBA: 6

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.37

CX Basic pKa: 11.89

CX LogP: 0.83

CX LogD: -3.93

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.05

Np Likeness Score: -0.04

References

1. Karstad R, Isaksen G, Wynendaele E, Guttormsen Y, De Spiegeleer B, Brandsdal BO, Svendsen JS, Svenson J..  (2012)  Targeting the S1 and S3 subsite of trypsin with unnatural cationic amino acids generates antimicrobial peptides with potential for oral administration.,  55  (14): [PMID:22720778] [10.1021/jm3002058]

Source

Source(1):

• Scientific Literature