ID: ALA251385

Max Phase: Preclinical

Molecular Formula: C62H105N9O38S

Molecular Weight: 1616.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12

Standard InChI:  InChI=1S/C62H105N9O38S/c63-34(77)16-67(5-10-100-57-52(94)47(89)42(84)28(21-72)105-57)37(80)18-69(7-12-102-59-54(96)49(91)44(86)30(23-74)107-59)39(82)20-71(9-14-104-61-56(98)51(93)46(88)32(25-76)109-61)40(83)19-70(8-13-103-60-55(97)50(92)45(87)31(24-75)108-60)38(81)17-68(6-11-101-58-53(95)48(90)43(85)29(22-73)106-58)36(79)15-64-35(78)4-2-1-3-33-41-27(26-110-33)65-62(99)66-41/h27-33,41-61,72-76,84-98H,1-26H2,(H2,63,77)(H,64,78)(H2,65,66,99)/t27-,28+,29+,30+,31+,32+,33?,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1

Standard InChI Key:  FSMVVJIAEWRFMV-HJDUBOQZSA-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: 1616.61

Molecular Weight (Monoisotopic): 1615.6281

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. Yuasa H, Honma H, Hashimoto H, Tsunooka M, Kojima-Aikawa K..  (2007)  Pentamer is the minimum structure for oligomannosylpeptoids to bind to concanavalin A.,  17  (18): [PMID:17689075] [10.1016/j.bmcl.2006.12.075]

Source

Source(1):

• Scientific Literature