ID: ALA5192512

Max Phase: Preclinical

Molecular Formula: C45H73N11O18S

Molecular Weight: 1088.21

Representations

Canonical SMILES:  NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CSCCNC(=O)CCCCCn4cc(COCCOc5ccc6c(c5)C(=O)N(O)C(=O)C6)nn4)[C@@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C45H73N11O18S/c46-15-26-34(60)36(62)31(50)43(69-26)72-39-25(49)14-24(48)33(59)41(39)74-45-38(64)40(73-44-32(51)37(63)35(61)27(16-47)70-44)28(71-45)19-75-11-7-52-29(57)4-2-1-3-8-55-17-21(53-54-55)18-67-9-10-68-22-6-5-20-12-30(58)56(66)42(65)23(20)13-22/h5-6,13,17,24-28,31-41,43-45,59-64,66H,1-4,7-12,14-16,18-19,46-51H2,(H,52,57)/t24-,25+,26-,27-,28-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-,45+/m1/s1

Standard InChI Key:  FDIWSRBUBWSUJC-FEVCJYBHSA-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: 1088.21

Molecular Weight (Monoisotopic): 1087.4856

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. Xi XX, Hei YY, Guo Y, Zhao HY, Xin M, Lu S, Jiang C, Zhang SQ..  (2022)  Identification of benzamides derivatives of norfloxacin as promising microRNA-21 inhibitors via repressing its transcription.,  66  [PMID:35561631] [10.1016/j.bmc.2022.116803]

Source

Source(1):

• Scientific Literature