ID: ALA398971

Max Phase: Preclinical

Molecular Formula: C68H116N10O39S

Molecular Weight: 1729.77

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)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12

Standard InChI:  InChI=1S/C68H116N10O39S/c69-39(84)21-74(10-15-108-63-58(102)53(97)48(92)33(26-79)113-63)43(88)23-76(12-17-110-65-60(104)55(99)50(94)35(28-81)115-65)45(90)25-78(14-19-112-67-62(106)57(101)52(96)37(30-83)117-67)46(91)24-77(13-18-111-66-61(105)56(100)51(95)36(29-82)116-66)44(89)22-75(11-16-109-64-59(103)54(98)49(93)34(27-80)114-64)42(87)20-71-41(86)7-2-1-5-9-70-40(85)8-4-3-6-38-47-32(31-118-38)72-68(107)73-47/h32-38,47-67,79-83,92-106H,1-31H2,(H2,69,84)(H,70,85)(H,71,86)(H2,72,73,107)/t32-,33+,34+,35+,36+,37+,38?,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key:  KEGJDCKBUXUQIC-CKTPQKGRSA-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: 1729.77

Molecular Weight (Monoisotopic): 1728.7122

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