ID: ALA4127361

Max Phase: Preclinical

Molecular Formula: C72H108N16O13

Molecular Weight: 1405.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN(CC(=O)NC(CCCCNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN[C@H](C)c2ccccc2)[C@H](C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C72H108N16O13/c1-49(53-20-6-4-7-21-53)80-42-65(91)87(44-52-31-34-61-62(40-52)101-48-100-61)46-67(93)88(50(2)54-22-8-5-9-23-54)47-66(92)86(43-51-29-32-55(99-3)33-30-51)45-64(90)82-59(71(97)85-60(27-13-18-38-76)72(98)83-56(68(78)94)24-10-15-35-73)28-14-19-39-79-69(95)57(25-11-16-36-74)84-70(96)58(26-12-17-37-75)81-63(89)41-77/h4-9,20-23,29-34,40,49-50,56-60,80H,10-19,24-28,35-39,41-48,73-77H2,1-3H3,(H2,78,94)(H,79,95)(H,81,89)(H,82,90)(H,83,98)(H,84,96)(H,85,97)/t49-,50-,56?,57?,58?,59?,60?/m1/s1

Standard InChI Key:  DIQPVXQVVKOYQE-QMFUNTQTSA-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: 1405.76

Molecular Weight (Monoisotopic): 1404.8282

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. Shukla SP, Manarang JC, Udugamasooriya DG..  (2017)  A unique mid-sequence linker used to multimerize the lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1.,  137  [PMID:28551176] [10.1016/j.ejmech.2017.05.040]

Source

Source(1):

• Scientific Literature