ID: ALA448101

Max Phase: Preclinical

Molecular Formula: C42H48N2O8

Molecular Weight: 708.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12

Standard InChI:  InChI=1S/C42H48N2O8/c1-23(2)37-39(31(21-45)43-41(37)49)29-17-19-33(27-13-7-5-11-25(27)29)51-35(47)15-9-10-16-36(48)52-34-20-18-30(26-12-6-8-14-28(26)34)40-32(22-46)44-42(50)38(40)24(3)4/h5-8,11-14,17-20,23-24,31-32,37-40,45-46H,9-10,15-16,21-22H2,1-4H3,(H,43,49)(H,44,50)/t31-,32-,37-,38-,39-,40?/m1/s1

Standard InChI Key:  LGELJXUVDVTWOW-NCJXOBBSSA-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: 708.85

Molecular Weight (Monoisotopic): 708.3411

AlogP: 5.76

#Rotatable Bonds: 13

Polar Surface Area: 151.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.77

CX Basic pKa:

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: 0.31

References

1. Sridhar J, Wei ZL, Nowak I, Lewin NE, Ayres JA, Pearce LV, Blumberg PM, Kozikowski AP..  (2003)  New bivalent PKC ligands linked by a carbon spacer: enhancement in binding affinity.,  46  (19): [PMID:12954072] [10.1021/jm0302041]

Source

Source(1):

• Scientific Literature