ID: ALA4091292

Max Phase: Preclinical

Molecular Formula: C61H88N14O18S

Molecular Weight: 1337.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)NCCCCCn1cc(-c2ccc(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cn2)nn1)C(=O)NCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O

Standard InChI:  InChI=1S/C61H88N14O18S/c62-39(56(83)68-32-40(63)57(84)70-43(29-51(80)81)58(85)71-45(35-94)59(86)87)31-67-50(79)13-20-89-22-24-91-26-27-92-25-23-90-21-17-65-49(78)11-10-48(77)64-16-2-1-3-18-75-34-44(72-73-75)41-8-6-38(30-66-41)55(82)69-42-12-14-61(88)47-28-37-7-9-46(76)53-52(37)60(61,54(42)93-53)15-19-74(47)33-36-4-5-36/h6-9,30,34,36,39-40,42-43,45,47,54,76,88,94H,1-5,10-29,31-33,35,62-63H2,(H,64,77)(H,65,78)(H,67,79)(H,68,83)(H,69,82)(H,70,84)(H,71,85)(H,80,81)(H,86,87)/t39?,40?,42-,43?,45?,47-,54+,60+,61-/m1/s1

Standard InChI Key:  GVFZODUGQIOKHX-XMDSMYHBSA-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: 1337.52

Molecular Weight (Monoisotopic): 1336.6122

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. Li G, Low PS..  (2017)  Synthesis and evaluation of a ligand targeting the μ and δ opioid receptors for drug delivery to lung cancer.,  27  (9): [PMID:28291693] [10.1016/j.bmcl.2016.06.067]

Source

Source(1):

• Scientific Literature