ID: ALA4291594

Max Phase: Preclinical

Molecular Formula: C44H61N11O8

Molecular Weight: 872.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C44H61N11O8/c1-3-55(4-2)44(47)48-22-14-21-32(40(60)52-33(39(46)59)23-29-15-8-5-9-16-29)51-42(62)35(25-31-19-12-7-13-20-31)53-43(63)36(28-56)54-41(61)34(24-30-17-10-6-11-18-30)50-38(58)27-49-37(57)26-45/h5-13,15-20,32-36,56H,3-4,14,21-28,45H2,1-2H3,(H2,46,59)(H2,47,48)(H,49,57)(H,50,58)(H,51,62)(H,52,60)(H,53,63)(H,54,61)/t32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  HVUNLNZQZARCNV-XYPUQJIVSA-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: 872.04

Molecular Weight (Monoisotopic): 871.4705

AlogP: -1.66

#Rotatable Bonds: 26

Polar Surface Area: 303.06

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.44

CX Basic pKa: 11.67

CX LogP: -2.29

CX LogD: -4.46

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: -0.16

References

1. Alim K, Lefranc B, Sopkova-de Oliveira Santos J, Dubessy C, Picot M, Boutin JA, Vaudry H, Chartrel N, Vaudry D, Chuquet J, Leprince J..  (2018)  Design, Synthesis, Molecular Dynamics Simulation, and Functional Evaluation of a Novel Series of 26RFa Peptide Analogues Containing a Mono- or Polyalkyl Guanidino Arginine Derivative.,  61  (22): [PMID:30358997] [10.1021/acs.jmedchem.8b01332]

Source

Source(1):

• Scientific Literature