ID: ALA336191

Max Phase: Preclinical

Molecular Formula: C50H66N2O14

Molecular Weight: 919.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](CCN4CCOCC4)C(=O)[C@]12C)C3(C)C

Standard InChI:  InChI=1S/C50H66N2O14/c1-29-34(63-44(57)39(54)38(31-16-12-10-13-17-31)51-45(58)66-46(3,4)5)27-50(59)42(64-43(56)32-18-14-11-15-19-32)40-48(8,35(60-9)26-36-49(40,28-62-36)65-30(2)53)41(55)33(37(29)47(50,6)7)20-21-52-22-24-61-25-23-52/h10-19,33-36,38-40,42,54,59H,20-28H2,1-9H3,(H,51,58)/t33-,34+,35+,36-,38+,39-,40+,42+,48-,49+,50-/m1/s1

Standard InChI Key:  OPIIJJPPFNOILK-HVOOWIBXSA-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: 919.08

Molecular Weight (Monoisotopic): 918.4514

AlogP: 4.89

#Rotatable Bonds: 12

Polar Surface Area: 205.69

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.97

CX Basic pKa: 6.58

CX LogP: 4.32

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.15

Np Likeness Score: 1.30

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