ID: ALA132525

Max Phase: Preclinical

Molecular Formula: C58H80N2O8

Molecular Weight: 933.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C58H80N2O8/c1-39(2)53-55(47(37-61)59-57(53)65)45-33-35-49(43-29-25-23-27-41(43)45)67-51(63)31-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-32-52(64)68-50-36-34-46(42-28-24-26-30-44(42)50)56-48(38-62)60-58(66)54(56)40(3)4/h23-30,33-36,39-40,47-48,53-56,61-62H,5-22,31-32,37-38H2,1-4H3,(H,59,65)(H,60,66)/t47-,48-,53-,54-,55-,56?/m1/s1

Standard InChI Key:  LZSDOFCLPLQITN-HSIODSGISA-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: 933.28

Molecular Weight (Monoisotopic): 932.5915

AlogP: 12.00

#Rotatable Bonds: 29

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: 12.37

CX LogD: 12.37

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.25

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