ID: ALA1172087

Max Phase: Preclinical

Molecular Formula: C24H43N5O7S

Molecular Weight: 545.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)NCCNC(=O)CCCCC1SCC2NC(=O)NC21

Standard InChI:  InChI=1S/C24H43N5O7S/c30-13-16-22(34)23(35)17(31)12-29(16)11-5-1-2-7-19(32)25-9-10-26-20(33)8-4-3-6-18-21-15(14-37-18)27-24(36)28-21/h15-18,21-23,30-31,34-35H,1-14H2,(H,25,32)(H,26,33)(H2,27,28,36)/t15?,16-,17-,18?,21?,22+,23+/m0/s1

Standard InChI Key:  HLLIYIYAIMQTMY-WMERCAPBSA-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: 545.70

Molecular Weight (Monoisotopic): 545.2883

AlogP: -1.74

#Rotatable Bonds: 15

Polar Surface Area: 183.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.80

CX Basic pKa: 8.40

CX LogP: -2.63

CX LogD: -3.67

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: 0.19

References

1. Pototschnig G, De Csáky CM, Burke JR, Schitter G, Stütz AE, Tarling CA, Withers SG, Wrodnigg TM..  (2010)  Synthesis and biological evaluation of novel biotin-iminoalditol conjugates.,  20  (14): [PMID:20610152] [10.1016/j.bmcl.2010.05.084]

Source

Source(1):

• Scientific Literature