ID: ALA2004487

Max Phase: Preclinical

Molecular Formula: C67H116N18O9

Molecular Weight: 1317.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(=O)O)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1

Standard InChI:  InChI=1S/C67H116N18O9/c1-4-46-92-48-50-94-51-49-93-47-37-72-65-73-66(82-42-38-80(39-43-82)60(86)29-20-14-10-6-8-12-16-25-35-70-63(90)58(28-22-24-34-69)85-54-57(77-79-85)52-55(3)5-2)75-67(74-65)83-44-40-81(41-45-83)61(87)30-21-15-11-7-9-13-17-26-36-71-64(91)59(31-32-62(88)89)84-53-56(76-78-84)27-19-18-23-33-68/h1,53-55,58-59H,5-52,68-69H2,2-3H3,(H,70,90)(H,71,91)(H,88,89)(H,72,73,74,75)/t55-,58-,59+/m0/s1

Standard InChI Key:  IIKXNLYBHBNDTI-BFGZFBQASA-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: 1317.78

Molecular Weight (Monoisotopic): 1316.9173

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. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays