ID: ALA2316255

Max Phase: Preclinical

Molecular Formula: C26H33N3O6

Molecular Weight: 483.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N[C@@H]1C(=O)NCCC(=O)O

Standard InChI:  InChI=1S/C26H33N3O6/c1-3-17(2)25(35-16-18-10-6-4-7-11-18)21-23(26(32)27-15-14-20(30)31)28-22(24(21)29(33)34)19-12-8-5-9-13-19/h4-13,17,21-25,28H,3,14-16H2,1-2H3,(H,27,32)(H,30,31)/t17-,21+,22-,23-,24-,25-/m0/s1

Standard InChI Key:  NERAQZALGSPGCV-SASYTRDLSA-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: 483.57

Molecular Weight (Monoisotopic): 483.2369

AlogP: 3.18

#Rotatable Bonds: 12

Polar Surface Area: 130.80

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.47

CX Basic pKa: 7.00

CX LogP: 1.18

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.18

References

1. San Sebastián E, Zimmerman T, Zubia A, Vara Y, Martin E, Sirockin F, Dejaegere A, Stote RH, Lopez X, Pantoja-Uceda D, Valcárcel M, Mendoza L, Vidal-Vanaclocha F, Cossío FP, Blanco FJ..  (2013)  Design, synthesis, and functional evaluation of leukocyte function associated antigen-1 antagonists in early and late stages of cancer development.,  56  (3): [PMID:23339734] [10.1021/jm3016848]

Source

Source(1):

• Scientific Literature