ID: ALA3215411

Max Phase: Preclinical

Molecular Formula: C62H115N11O11

Molecular Weight: 1190.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCN1CCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNCC1)C(=O)N[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)C(=O)O

Standard InChI:  InChI=1S/C62H115N11O11/c1-2-3-4-5-6-7-8-9-10-11-12-23-56(76)69-52(60(80)70-53(61(81)82)49-83-62-59(79)58(78)57(77)54(48-74)84-62)21-13-15-33-68-55(75)22-14-16-39-71-40-18-31-67-38-45-73(42-20-32-66-36-43-71)47-51-26-24-50(25-27-51)46-72-41-19-30-64-35-34-63-28-17-29-65-37-44-72/h24-27,52-54,57-59,62-67,74,77-79H,2-23,28-49H2,1H3,(H,68,75)(H,69,76)(H,70,80)(H,81,82)/t52-,53-,54-,57-,58-,59-,62+/m0/s1

Standard InChI Key:  ZXGYSCCWVLSRJA-SHBZFGNQSA-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: 1190.67

Molecular Weight (Monoisotopic): 1189.8778

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. Daoudi JM, Greiner J, Aubertin AM, Vierling P..  (2004)  New bicyclam-GalCer analogue conjugates: synthesis and in vitro anti-HIV activity.,  14  (2): [PMID:14698189] [10.1016/j.bmcl.2003.10.036]

Source

Source(1):

• Scientific Literature