ID: ALA2377454

Max Phase: Preclinical

Molecular Formula: C31H32N4O7S

Molecular Weight: 454.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(O)C(O)C(=O)O.O=c1[nH]c(CN2CCCCC2)nc2cc(-c3cn(Cc4ccccc4)c4ccccc34)sc12

Standard InChI:  InChI=1S/C27H26N4OS.C4H6O6/c32-27-26-22(28-25(29-27)18-30-13-7-2-8-14-30)15-24(33-26)21-17-31(16-19-9-3-1-4-10-19)23-12-6-5-11-20(21)23;5-1(3(7)8)2(6)4(9)10/h1,3-6,9-12,15,17H,2,7-8,13-14,16,18H2,(H,28,29,32);1-2,5-6H,(H,7,8)(H,9,10)

Standard InChI Key:  RRLZHXGLXUTNNN-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: 454.60

Molecular Weight (Monoisotopic): 454.1827

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 53.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.98

CX Basic pKa: 6.18

CX LogP: 5.12

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.58

References

1. Perspicace E, Jouan-Hureaux V, Ragno R, Ballante F, Sartini S, La Motta C, Da Settimo F, Chen B, Kirsch G, Schneider S, Faivre B, Hesse S..  (2013)  Design, synthesis and biological evaluation of new classes of thieno[3,2-d]pyrimidinone and thieno[1,2,3]triazine as inhibitor of vascular endothelial growth factor receptor-2 (VEGFR-2).,  63  [PMID:23583911] [10.1016/j.ejmech.2013.03.022]

Source

Source(1):

• Scientific Literature