ID: ALA2316247

Max Phase: Preclinical

Molecular Formula: C27H35N3O6

Molecular Weight: 497.59

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)NCCCC(=O)O

Standard InChI:  InChI=1S/C27H35N3O6/c1-3-18(2)26(36-17-19-11-6-4-7-12-19)22-24(27(33)28-16-10-15-21(31)32)29-23(25(22)30(34)35)20-13-8-5-9-14-20/h4-9,11-14,18,22-26,29H,3,10,15-17H2,1-2H3,(H,28,33)(H,31,32)/t18-,22+,23-,24-,25-,26-/m0/s1

Standard InChI Key:  QVOCABMFVYARMW-BAWNTXPRSA-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: 497.59

Molecular Weight (Monoisotopic): 497.2526

AlogP: 3.57

#Rotatable Bonds: 13

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: 3.65

CX Basic pKa: 7.00

CX LogP: 1.48

CX LogD: 0.97

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.15

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