ID: ALA5280124

Chembl Id: CHEMBL5280124

Max Phase: Preclinical

Molecular Formula: C69H86ClFN6O21

Molecular Weight: 1389.92

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/c4ccc(F)cc4Cl)C(N)=O)C(=O)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/C69H86ClFN6O21/c1-36-46(34-69(92)58(96-62(89)41-20-14-11-15-21-41)56-67(9,57(84)54(83)52(36)66(69,7)8)47(79)33-48-68(56,35-94-48)97-38(3)78)95-63(90)55(53(40-18-12-10-13-19-40)77-64(91)98-65(4,5)6)93-31-29-49(80)73-30-17-16-22-45(61(87)88)75-51(82)28-26-44(59(72)85)76-60(86)37(2)74-50(81)27-24-39-23-25-42(71)32-43(39)70/h10-15,18-21,23-25,27,32,37,44-48,53-56,58,79,83,92H,16-17,22,26,28-31,33-35H2,1-9H3,(H2,72,85)(H,73,80)(H,74,81)(H,75,82)(H,76,86)(H,77,91)(H,87,88)/b27-24+/t37-,44+,45-,46-,47-,48+,53-,54+,55+,56-,58-,67+,68-,69+/m0/s1

Standard InChI Key:  BQJQHHXUJDRCSN-HBSVTOSBSA-N

Alternative Forms

1. Parent:

   

   ALA5280124

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1389.92

Molecular Weight (Monoisotopic): 1388.5519

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Wen X, Zheng P, Ma Y, Ou Y, Huang W, Li S, Liu S, Zhang X, Wang Z, Zhang Q, Cheng W, Lin R, Li H, Cai Y, Hu C, Wu N, Wan L, Pan T, Rao J, Bei X, Wu W, Jin J, Yan J, Liu G..  (2018)  Salutaxel, a Conjugate of Docetaxel and a Muramyl Dipeptide (MDP) Analogue, Acts as Multifunctional Prodrug That Inhibits Tumor Growth and Metastasis.,  61  (4): [PMID:29357251] [10.1021/acs.jmedchem.7b01407]

Source

Source(1):

• Scientific Literature