ID: ALA373911

Max Phase: Preclinical

Molecular Formula: C29H44N2O17

Molecular Weight: 692.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cccc(OCCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1

Standard InChI:  InChI=1S/C29H44N2O17/c1-42-27(41)15-4-2-5-16(10-15)44-9-7-31-20(35)14-43-13-19(34)30-6-3-8-45-28-25(40)23(38)26(18(12-33)47-28)48-29-24(39)22(37)21(36)17(11-32)46-29/h2,4-5,10,17-18,21-26,28-29,32-33,36-40H,3,6-9,11-14H2,1H3,(H,30,34)(H,31,35)/t17-,18-,21+,22+,23-,24-,25-,26+,28-,29-/m1/s1

Standard InChI Key:  JUXIKODCJNODQI-FYGHSBFOSA-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: 692.67

Molecular Weight (Monoisotopic): 692.2640

AlogP: -4.87

#Rotatable Bonds: 18

Polar Surface Area: 281.49

Molecular Species: NEUTRAL

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.14

CX Basic pKa:

CX LogP: -4.61

CX LogD: -4.61

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.05

Np Likeness Score: 0.44

References

1. Joosten JA, Loimaranta V, Appeldoorn CC, Haataja S, El Maate FA, Liskamp RM, Finne J, Pieters RJ..  (2004)  Inhibition of Streptococcus suis adhesion by dendritic galabiose compounds at low nanomolar concentration.,  47  (26): [PMID:15588085] [10.1021/jm049476+]

Source

Source(1):

• Scientific Literature