ID: ALA5271581

Max Phase: Preclinical

Molecular Formula: C70H86ClFN6O22

Molecular Weight: 1417.93

Representations

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](OC(=O)CCC(=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/C70H86ClFN6O22/c1-36-46(34-70(94)59(98-63(91)41-20-14-11-15-21-41)57-68(9,58(86)55(85)53(36)67(70,7)8)47(80)33-48-69(57,35-95-48)99-38(3)79)96-64(92)56(54(40-18-12-10-13-19-40)78-65(93)100-66(4,5)6)97-52(84)30-29-49(81)74-31-17-16-22-45(62(89)90)76-51(83)28-26-44(60(73)87)77-61(88)37(2)75-50(82)27-24-39-23-25-42(72)32-43(39)71/h10-15,18-21,23-25,27,32,37,44-48,54-57,59,80,85,94H,16-17,22,26,28-31,33-35H2,1-9H3,(H2,73,87)(H,74,81)(H,75,82)(H,76,83)(H,77,88)(H,78,93)(H,89,90)/b27-24+/t37-,44+,45-,46-,47-,48+,54-,55+,56+,57-,59-,68+,69-,70+/m0/s1

Standard InChI Key:  ZMDKGABGPBZBQT-QUFZNYFDSA-N

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

Properties

Molecular Weight: 1417.93

Molecular Weight (Monoisotopic): 1416.5468

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