ID: ALA554401

Max Phase: Preclinical

Molecular Formula: C38H42N2O9

Molecular Weight: 670.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)c4ccccc4NC(=O)c4ccccc4N)[C@@]3(O)[C@@H]1OC(C)=O)[C@H](C)C[C@@H]1[C@H]2C1(C)C

Standard InChI:  InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(48-22(4)42)38(37,46)32(19)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26+,27-,30+,32+,33-,37+,38-/m1/s1

Standard InChI Key:  IGUIWIBWQPMETF-OXHJOSHZSA-N

Molecule Features

Natural Product: Yes

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: 670.76

Molecular Weight (Monoisotopic): 670.2890

AlogP: 4.66

#Rotatable Bonds: 7

Polar Surface Area: 171.32

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa: 2.19

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: 1.61

References

1. Baloch IB, Baloch MK, Baloch AK..  (2009)  Bio-active compounds from Euphorbia cornigera Boiss.,  44  (8): [PMID:19376614] [10.1016/j.ejmech.2009.03.019]

Source

Source(1):

• Scientific Literature