ID: ALA208804

Max Phase: Preclinical

Molecular Formula: C29H45NO4

Molecular Weight: 471.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCC(=O)/C=C1\[C@@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1

Standard InChI:  InChI=1S/C29H45NO4/c1-4-6-7-8-9-10-11-12-13-17-20-24(31)21-26-28(32)27(29(33)34-3)25(5-2)30(26)22-23-18-15-14-16-19-23/h14-16,18-19,21,25,27-28,32H,4-13,17,20,22H2,1-3H3/b26-21+/t25-,27-,28+/m0/s1

Standard InChI Key:  QHOWTIFZDFDLPJ-RTYZTCJOSA-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: 471.68

Molecular Weight (Monoisotopic): 471.3349

AlogP: 6.19

#Rotatable Bonds: 16

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.76

CX Basic pKa: 0.17

CX LogP: 6.99

CX LogD: 6.99

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: 0.33

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