ID: ALA133843

Max Phase: Preclinical

Molecular Formula: C49H64N2O14

Molecular Weight: 905.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[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)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C49H64N2O14/c1-28-33(62-43(57)38(54)37(30-15-11-9-12-16-30)50-44(58)65-45(3,4)5)26-49(59)41(63-42(56)31-17-13-10-14-18-31)39-47(8,34(53)25-35-48(39,27-61-35)64-29(2)52)40(55)32(36(28)46(49,6)7)19-20-51-21-23-60-24-22-51/h9-18,32-35,37-39,41,53-54,59H,19-27H2,1-8H3,(H,50,58)/t32-,33+,34+,35-,37+,38-,39+,41+,47-,48+,49-/m1/s1

Standard InChI Key:  FBOACHYSRHWSFM-WPJGXPBDSA-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: 905.05

Molecular Weight (Monoisotopic): 904.4358

AlogP: 4.24

#Rotatable Bonds: 11

Polar Surface Area: 216.69

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.97

CX Basic pKa: 6.58

CX LogP: 3.67

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.14

Np Likeness Score: 1.33

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