ID: ALA337522

Max Phase: Preclinical

Molecular Formula: C46H56N2O8

Molecular Weight: 764.96

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C46H56N2O8/c1-27(2)41-43(35(25-49)47-45(41)53)33-21-23-37(31-17-13-11-15-29(31)33)55-39(51)19-9-7-5-6-8-10-20-40(52)56-38-24-22-34(30-16-12-14-18-32(30)38)44-36(26-50)48-46(54)42(44)28(3)4/h11-18,21-24,27-28,35-36,41-44,49-50H,5-10,19-20,25-26H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,41-,42-,43-,44?/m1/s1

Standard InChI Key:  XGTNUCHNESAIMN-BBMGVUBMSA-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: 764.96

Molecular Weight (Monoisotopic): 764.4037

AlogP: 7.32

#Rotatable Bonds: 17

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: 7.04

CX LogD: 7.04

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.05

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