ID: ALA422271

Max Phase: Preclinical

Molecular Formula: C49H62N2O13

Molecular Weight: 887.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1CC1C[C@@]13C(=O)[C@H](CCN1CCOCC1)C1=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)C32)C1(C)C

Standard InChI:  InChI=1S/C49H62N2O13/c1-28-34(61-43(56)38(53)37(30-14-10-8-11-15-30)50-44(57)64-45(3,4)5)26-49(58)41(62-42(55)31-16-12-9-13-17-31)39-47(25-32(47)24-35-48(39,27-60-35)63-29(2)52)40(54)33(36(28)46(49,6)7)18-19-51-20-22-59-23-21-51/h8-17,32-35,37-39,41,53,58H,18-27H2,1-7H3,(H,50,57)/t32?,33-,34+,35-,37+,38-,39?,41+,47-,48+,49-/m1/s1

Standard InChI Key:  UDCJEMVKTTXYQH-PEBSEMEZSA-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: 887.04

Molecular Weight (Monoisotopic): 886.4252

AlogP: 4.88

#Rotatable Bonds: 11

Polar Surface Area: 196.46

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.97

CX Basic pKa: 6.58

CX LogP: 4.36

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.16

Np Likeness Score: 1.24

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