ID: ALA4172675

Max Phase: Preclinical

Molecular Formula: C67H121N17O17

Molecular Weight: 1436.81

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C67H121N17O17/c1-12-17-24-42(56(71)90)73-57(91)44(26-19-21-31-68)74-58(92)43(25-18-13-2)75-61(95)47(35-85)79-65(99)53(38(8)14-3)80-51(89)34-72-64(98)52(37(6)7)81-62(96)48(36-86)78-59(93)46(29-30-50(70)88)77-66(100)54(39(9)15-4)83-67(101)55(40(10)16-5)82-60(94)45(27-20-22-32-69)76-63(97)49-28-23-33-84(49)41(11)87/h37-40,42-49,52-55,85-86H,12-36,68-69H2,1-11H3,(H2,70,88)(H2,71,90)(H,72,98)(H,73,91)(H,74,92)(H,75,95)(H,76,97)(H,77,100)(H,78,93)(H,79,99)(H,80,89)(H,81,96)(H,82,94)(H,83,101)/t38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  RBGIHHXKQYNDID-OUWAESALSA-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: 1436.81

Molecular Weight (Monoisotopic): 1435.9126

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