ID: ALA5195919

Max Phase: Preclinical

Molecular Formula: C55H68N8O14

Molecular Weight: 1065.19

Representations

Canonical SMILES:  CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6ccc(CCC(=O)N7CCN(CCn8c([N+](=O)[O-])cnc8C)CC7)cn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C

Standard InChI:  InChI=1S/C55H68N8O14/c1-28-12-11-13-29(2)54(71)58-45-46-44(57-38-16-14-36(27-62(38)46)15-17-40(65)60-22-19-59(20-23-60)21-24-61-34(7)56-26-39(61)63(72)73)41-42(50(45)69)49(68)33(6)52-43(41)53(70)55(9,77-52)75-25-18-37(74-10)30(3)51(76-35(8)64)32(5)48(67)31(4)47(28)66/h11-14,16,18,25-28,30-32,37,47-48,51,66-69H,15,17,19-24H2,1-10H3,(H,58,71)/b12-11+,25-18+,29-13-/t28-,30+,31+,32+,37-,47-,48+,51+,55-/m0/s1

Standard InChI Key:  RKFQIEIBAJQDSP-XKDIRLSASA-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: 1065.19

Molecular Weight (Monoisotopic): 1064.4855

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. Ma Z, He S, Yuan Y, Zhuang Z, Liu Y, Wang H, Chen J, Xu X, Ding C, Molodtsov V, Lin W, Robertson GT, Weiss WJ, Pulse M, Nguyen P, Duncan L, Doyle T, Ebright RH, Lynch AS..  (2022)  Design, Synthesis, and Characterization of TNP-2198, a Dual-Targeted Rifamycin-Nitroimidazole Conjugate with Potent Activity against Microaerophilic and Anaerobic Bacterial Pathogens.,  65  (6.0): [PMID:35175750] [10.1021/acs.jmedchem.1c02045]

Source

Source(1):

• Scientific Literature