ID: ALA4160088

Max Phase: Preclinical

Molecular Formula: C72H131N17O17

Molecular Weight: 1506.94

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C72H131N17O17/c1-12-17-24-47(34-57(76)94)78-66(100)53(28-20-22-32-74)83-68(102)51(26-18-13-2)81-58(95)35-49(41-91)80-71(105)64(44(9)15-4)88-62(99)39-77-70(104)63(42(6)7)86-59(96)36-48(40-90)79-67(101)54(29-30-56(75)93)84-72(106)65(45(10)16-5)87-61(98)38-55(43(8)14-3)85-69(103)52(27-19-21-31-73)82-60(97)37-50-25-23-33-89(50)46(11)92/h42-45,47-55,63-65,90-91H,12-41,73-74H2,1-11H3,(H2,75,93)(H2,76,94)(H,77,104)(H,78,100)(H,79,101)(H,80,105)(H,81,95)(H,82,97)(H,83,102)(H,84,106)(H,85,103)(H,86,96)(H,87,98)(H,88,99)/t43-,44-,45-,47-,48+,49+,50-,51-,52-,53-,54-,55-,63-,64-,65-/m0/s1

Standard InChI Key:  OBRFEIVNTNASOE-ZXQFYVFGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1506.94

Molecular Weight (Monoisotopic): 1505.9909

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