ID: ALA2316253

Max Phase: Preclinical

Molecular Formula: C29H38N4O7

Molecular Weight: 554.64

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(=O)CN)[C@]1(C)C(=O)NCCC(=O)O

Standard InChI:  InChI=1S/C29H38N4O7/c1-4-19(2)27(40-18-20-11-7-5-8-12-20)24-26(33(38)39)25(21-13-9-6-10-14-21)32(22(34)17-30)29(24,3)28(37)31-16-15-23(35)36/h5-14,19,24-27H,4,15-18,30H2,1-3H3,(H,31,37)(H,35,36)/t19-,24+,25-,26-,27-,29-/m0/s1

Standard InChI Key:  FUELQTGWYFWOJC-POVNMVQCSA-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: 554.64

Molecular Weight (Monoisotopic): 554.2740

AlogP: 2.77

#Rotatable Bonds: 13

Polar Surface Area: 165.10

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.78

CX Basic pKa: 7.60

CX LogP: 0.49

CX LogD: 0.27

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.16

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