ID: ALA571508

Max Phase: Preclinical

Molecular Formula: C30H42N6O12

Molecular Weight: 678.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CCCCCCNC(=O)COCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)c1ccc2c(=O)[nH][nH]c(=O)c2c1

Standard InChI:  InChI=1S/C30H42N6O12/c1-2-36(18-7-8-19-20(15-18)28(44)35-34-27(19)43)14-6-4-3-5-13-31-23(37)16-48-17-24(38)32-21(9-11-25(39)40)29(45)33-22(30(46)47)10-12-26(41)42/h7-8,15,21-22H,2-6,9-14,16-17H2,1H3,(H,31,37)(H,32,38)(H,33,45)(H,34,43)(H,35,44)(H,39,40)(H,41,42)(H,46,47)

Standard InChI Key:  OYOAPLDFGMAHTD-UHFFFAOYSA-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: 678.70

Molecular Weight (Monoisotopic): 678.2861

AlogP: -0.48

#Rotatable Bonds: 23

Polar Surface Area: 277.39

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.96

CX Basic pKa: 3.46

CX LogP: -2.16

CX LogD: -11.07

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.49

References

1. Neelakantan S, Surjawan I, Karacelik H, Hicks CL, Crooks PA..  (2009)  Synthesis of novel isoluminol probes and their use in rapid bacterial assays.,  19  (19): [PMID:19700327] [10.1016/j.bmcl.2009.08.004]

Source

Source(1):

• Scientific Literature