ID: ALA4294254

Max Phase: Preclinical

Molecular Formula: C43H59N11O8

Molecular Weight: 858.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/N=C(\NC)NCCCC[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/C43H59N11O8/c1-46-43(47-2)48-21-13-12-20-31(39(59)52-32(38(45)58)22-28-14-6-3-7-15-28)51-41(61)34(24-30-18-10-5-11-19-30)53-42(62)35(27-55)54-40(60)33(23-29-16-8-4-9-17-29)50-37(57)26-49-36(56)25-44/h3-11,14-19,31-35,55H,12-13,20-27,44H2,1-2H3,(H2,45,58)(H,49,56)(H,50,57)(H,51,61)(H,52,59)(H,53,62)(H,54,60)(H2,46,47,48)/t31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  ZRXPHDCVRQCSFH-ZZTWKDBPSA-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: 858.01

Molecular Weight (Monoisotopic): 857.4548

AlogP: -2.34

#Rotatable Bonds: 25

Polar Surface Area: 300.36

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.67

CX Basic pKa: 11.53

CX LogP: -2.48

CX LogD: -4.76

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.02

Np Likeness Score: -0.17

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