ID: ALA132714

Max Phase: Preclinical

Molecular Formula: C44H68N6O12

Molecular Weight: 873.06

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C44H68N6O12/c1-29(2)41-43(55)48-36(26-52)23-32-22-33(9-10-37(32)49(41)5)45-39(53)27-61-19-17-59-15-13-57-11-12-58-14-16-60-18-20-62-28-40(54)46-34-8-7-31-21-35(25-51)47-44(56)42(30(3)4)50(6)38(31)24-34/h7-10,22,24,29-30,35-36,41-42,51-52H,11-21,23,25-28H2,1-6H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)/t35-,36-,41-,42-/m0/s1

Standard InChI Key:  GDXINSUMSRONHK-YXRKCGNLSA-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: 873.06

Molecular Weight (Monoisotopic): 872.4895

AlogP: 1.35

#Rotatable Bonds: 25

Polar Surface Area: 218.72

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.08

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