ID: ALA463995

Max Phase: Preclinical

Molecular Formula: C39H54O5

Molecular Weight: 602.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C39H54O5/c1-34(2)19-21-39(33(42)43)22-20-37(6)26(27(39)23-34)14-15-30-36(5)24-28(40)32(35(3,4)29(36)17-18-38(30,37)7)44-31(41)16-13-25-11-9-8-10-12-25/h8-14,16,27-30,32,40H,15,17-24H2,1-7H3,(H,42,43)/b16-13-/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1

Standard InChI Key:  QYNZDAXHBDWWFS-GZOAODGCSA-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: 602.86

Molecular Weight (Monoisotopic): 602.3971

AlogP: 8.47

#Rotatable Bonds: 4

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.74

CX Basic pKa:

CX LogP: 8.55

CX LogD: 5.95

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: 2.80

References

1. Ma J, Starck SR, Hecht SM..  (1999)  DNA polymerase beta inhibitors from Tetracera boiviniana.,  62  (12): [PMID:10654414] [10.1021/np990326p]

Source

Source(1):

• Scientific Literature