ID: ALA4287681

Max Phase: Preclinical

Molecular Formula: C44H59N11O8

Molecular Weight: 870.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(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)N1CCC1

Standard InChI:  InChI=1S/C44H59N11O8/c45-26-37(57)49-27-38(58)50-34(24-30-15-6-2-7-16-30)41(61)54-36(28-56)43(63)53-35(25-31-17-8-3-9-18-31)42(62)51-32(19-10-11-20-48-44(47)55-21-12-22-55)40(60)52-33(39(46)59)23-29-13-4-1-5-14-29/h1-9,13-18,32-36,56H,10-12,19-28,45H2,(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:  RSPMIYMSILQYLZ-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: 870.02

Molecular Weight (Monoisotopic): 869.4548

AlogP: -1.91

#Rotatable Bonds: 25

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: 11.66

CX Basic pKa: 12.02

CX LogP: -2.61

CX LogD: -4.84

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.03

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