ID: ALA273717

Max Phase: Preclinical

Molecular Formula: C44H52N2O14

Molecular Weight: 832.90

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](O)C3=C(CC#N)[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/C44H52N2O14/c1-23(47)59-43-22-56-29(43)20-28(48)42(7)34(43)36(58-37(52)25-16-12-9-13-17-25)44(55)21-27(26(18-19-45)30(41(44,5)6)32(49)35(42)51)57-38(53)33(50)31(24-14-10-8-11-15-24)46-39(54)60-40(2,3)4/h8-17,27-29,31-34,36,48-50,55H,18,20-22H2,1-7H3,(H,46,54)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

Standard InChI Key:  HFLBBBNITWJJNK-BGKJQISDSA-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: 832.90

Molecular Weight (Monoisotopic): 832.3419

AlogP: 3.15

#Rotatable Bonds: 9

Polar Surface Area: 248.24

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.14

Np Likeness Score: 1.62

References

1. Uoto K, Mitsui I, Terasawa H, Soga T.  (1997)  First synthesis and cytotoxic activity of novel docetaxel analogs modified at the C18-position,  7  (23): [10.1016/S0960-894X(97)10128-7]

Source

Source(1):

• Scientific Literature