ID: ALA335763

Max Phase: Preclinical

Molecular Formula: C49H64N2O13

Molecular Weight: 889.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)C(=O)[C@H](CCN3CCOCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C

Standard InChI:  InChI=1S/C49H64N2O13/c1-29-34(61-43(56)38(53)37(31-15-11-9-12-16-31)50-44(57)64-45(3,4)5)27-49(58)41(62-42(55)32-17-13-10-14-18-32)39-47(8,21-19-35-48(39,28-60-35)63-30(2)52)40(54)33(36(29)46(49,6)7)20-22-51-23-25-59-26-24-51/h9-18,33-35,37-39,41,53,58H,19-28H2,1-8H3,(H,50,57)/t33-,34+,35-,37+,38-,39?,41+,47-,48+,49-/m1/s1

Standard InChI Key:  JLYCQPMERFXJKL-LADHXTHOSA-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: 889.05

Molecular Weight (Monoisotopic): 888.4408

AlogP: 5.27

#Rotatable Bonds: 11

Polar Surface Area: 196.46

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.97

CX Basic pKa: 6.58

CX LogP: 4.98

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.15

Np Likeness Score: 1.17

References

1. Iimura S, Uoto K, Ohsuki S, Chiba J, Yoshino T, Iwahana M, Jimbo T, Terasawa H, Soga T..  (2001)  Orally active docetaxel analogue: synthesis of 10-deoxy-10-C-morpholinoethyl docetaxel analogues.,  11  (3): [PMID:11212122] [10.1016/s0960-894x(00)00682-x]

Source

Source(1):

• Scientific Literature