ID: ALA420402

Max Phase: Preclinical

Molecular Formula: C34H43NO11

Molecular Weight: 641.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C34H43NO11/c1-18-12-13-33(8,9)27(45-32(41)25-11-10-14-35-17-25)15-26(42-21(4)36)20(3)30(44-23(6)38)28-29(43-22(5)37)19(2)16-34(28,31(18)40)46-24(7)39/h10-14,17-19,26-30H,3,15-16H2,1-2,4-9H3/b13-12+/t18-,19+,26-,27-,28-,29+,30+,34-/m1/s1

Standard InChI Key:  TXGHOMTZFCIHDL-JLACXKQRSA-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: 641.71

Molecular Weight (Monoisotopic): 641.2836

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 161.46

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.24

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: 2.37

References

1. Hohmann J, Molnár J, Rédei D, Evanics F, Forgo P, Kálmán A, Argay G, Szabó P..  (2002)  Discovery and biological evaluation of a new family of potent modulators of multidrug resistance: reversal of multidrug resistance of mouse lymphoma cells by new natural jatrophane diterpenoids isolated from Euphorbia species.,  45  (12): [PMID:12036352] [10.1021/jm0111301]

Source

Source(1):

• Scientific Literature