ID: ALA4173711

Max Phase: Preclinical

Molecular Formula: C48H86N12O12

Molecular Weight: 1023.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C48H86N12O12/c1-10-27(6)34(56-45(69)32(16-13-14-20-49)54-46(70)35-17-15-21-60(35)30(9)62)23-38(65)58-42(29(8)12-3)48(72)55-33(18-19-36(50)63)44(68)53-31(25-61)22-37(64)57-40(26(4)5)47(71)52-24-39(66)59-41(43(51)67)28(7)11-2/h26-29,31-35,40-42,61H,10-25,49H2,1-9H3,(H2,50,63)(H2,51,67)(H,52,71)(H,53,68)(H,54,70)(H,55,72)(H,56,69)(H,57,64)(H,58,65)(H,59,66)/t27-,28-,29-,31+,32-,33-,34+,35-,40-,41-,42-/m0/s1

Standard InChI Key:  BJQPVQHWOWXNKD-NPYZOWCXSA-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: 1023.29

Molecular Weight (Monoisotopic): 1022.6488

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. de Lucio H, Gamo AM, Ruiz-Santaquiteria M, de Castro S, Sánchez-Murcia PA, Toro MA, Gutiérrez KJ, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2017)  Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides.,  140  [PMID:29017116] [10.1016/j.ejmech.2017.09.032]

Source

Source(1):

• Scientific Literature