ID: ALA207651

Max Phase: Preclinical

Molecular Formula: C54H87NO6

Molecular Weight: 846.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)NCCc2ccccc2)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC

Standard InChI:  InChI=1S/C54H87NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44-42-46(52(57)55-41-40-43-36-32-31-33-37-43)49-48(47(44)53(58)60-3)45(50(51(49)56)54(59)61-4)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-33,36-37,42,46-49H,5-30,34-35,38-41H2,1-4H3,(H,55,57)/t46-,47-,48-,49+/m0/s1

Standard InChI Key:  VVCJRTMMELXQLE-KTXPOFAQSA-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: 846.29

Molecular Weight (Monoisotopic): 845.6533

AlogP: 13.72

#Rotatable Bonds: 36

Polar Surface Area: 98.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 15.75

CX LogD: 15.75

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: 0.22

References

1. Doncaster JR, Etchells LL, Kershaw NM, Nakamura R, Ryan H, Takeuchi R, Sakaguchi K, Sardarian A, Whitehead RC..  (2006)  Synthetic analogues of the manzamenones and plakoridines which inhibit DNA polymerase.,  16  (11): [PMID:16563761] [10.1016/j.bmcl.2006.03.005]

Source

Source(1):

• Scientific Literature