ID: ALA334451

Max Phase: Preclinical

Molecular Formula: C42H64N6O11

Molecular Weight: 829.00

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C42H64N6O11/c1-27(2)39-41(53)46-34(24-50)21-30-20-31(9-10-35(30)47(39)5)43-37(51)25-58-17-15-56-13-11-55-12-14-57-16-18-59-26-38(52)44-32-8-7-29-19-33(23-49)45-42(54)40(28(3)4)48(6)36(29)22-32/h7-10,20,22,27-28,33-34,39-40,49-50H,11-19,21,23-26H2,1-6H3,(H,43,51)(H,44,52)(H,45,54)(H,46,53)/t33-,34-,39-,40-/m0/s1

Standard InChI Key:  KENTVSIRIQTOKG-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: 829.00

Molecular Weight (Monoisotopic): 828.4633

AlogP: 1.33

#Rotatable Bonds: 22

Polar Surface Area: 209.49

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.09

Np Likeness Score: -0.05

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