ID: ALA4168013

Max Phase: Preclinical

Molecular Formula: C72H131N17O17

Molecular Weight: 1506.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCC)C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@H](NC(=O)[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/c1-13-18-25-47(36-58(95)79-50(28-20-22-32-73)65(99)82-49(64(76)98)27-19-14-2)78-68(102)54(39-90)85-71(105)62(43(9)16-4)86-57(94)35-45(11)77-70(104)61(41(6)7)87-69(103)55(40-91)84-66(100)52(30-31-56(75)93)81-60(97)38-53(42(8)15-3)83-72(106)63(44(10)17-5)88-67(101)51(29-21-23-33-74)80-59(96)37-48-26-24-34-89(48)46(12)92/h41-45,47-55,61-63,90-91H,13-40,73-74H2,1-12H3,(H2,75,93)(H2,76,98)(H,77,104)(H,78,102)(H,79,95)(H,80,96)(H,81,97)(H,82,99)(H,83,106)(H,84,100)(H,85,105)(H,86,94)(H,87,103)(H,88,101)/t42-,43-,44-,45-,47-,48-,49-,50-,51-,52-,53-,54+,55+,61-,62-,63-/m0/s1

Standard InChI Key:  SFFQDJXAJFFFOH-QSJQWNKCSA-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