ID: ALA133853

Max Phase: Preclinical

Molecular Formula: C42H64N6O6

Molecular Weight: 749.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C

Standard InChI:  InChI=1S/C42H64N6O6/c1-27(2)39-41(53)46-34(26-50)23-30-22-31(19-20-35(30)47(39)5)43-37(51)15-13-11-9-7-8-10-12-14-16-38(52)44-32-18-17-29-21-33(25-49)45-42(54)40(28(3)4)48(6)36(29)24-32/h17-20,22,24,27-28,33-34,39-40,49-50H,7-16,21,23,25-26H2,1-6H3,(H,43,51)(H,44,52)(H,45,54)(H,46,53)/t33-,34-,39-,40-/m0/s1

Standard InChI Key:  ODGLCPNFDKDAJO-XFEDHCIASA-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: 749.01

Molecular Weight (Monoisotopic): 748.4887

AlogP: 5.15

#Rotatable Bonds: 17

Polar Surface Area: 163.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.42

CX Basic pKa:

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.12

Np Likeness Score: 0.13

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