ID: ALA2304199

Max Phase: Preclinical

Molecular Formula: C40H34Cl2N6O6

Molecular Weight: 765.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](O)C(C)C)Cc2ccc3c(c2)[C@]24c5cccc(c5N[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc1oc24

Standard InChI:  InChI=1S/C40H34Cl2N6O6/c1-15(2)27-37-46-29-32(54-37)40-20-9-5-8-19(18-7-6-10-22-25(18)26(33(41)43-22)31-34(42)48-38(29)53-31)28(20)47-39(40)52-24-12-11-17(13-21(24)40)14-23(35(50)45-27)44-36(51)30(49)16(3)4/h5-13,15-16,23,27,30,39,43,47,49H,14H2,1-4H3,(H,44,51)(H,45,50)/t23-,27-,30+,39+,40-/m0/s1

Standard InChI Key:  YKBUODYYSZSEIY-LSVFQGQESA-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: 765.65

Molecular Weight (Monoisotopic): 764.1917

AlogP: 7.11

#Rotatable Bonds: 4

Polar Surface Area: 167.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.37

CX Basic pKa:

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: 0.81

References

1. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source

Source(1):

• Scientific Literature