ID: ALA2417982

Max Phase: Preclinical

Molecular Formula: C37H65N7O15S4

Molecular Weight: 976.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCSSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O

Standard InChI:  InChI=1S/C37H65N7O15S4/c38-15-26-25(46)14-23(41)36(56-26)58-34-21(39)13-22(40)35(33(34)51)59-37-32(50)29(42)31(49)27(57-37)17-60-9-5-54-7-11-62-63-12-8-55-6-10-61-18-28(47)43-24(16-45)30(48)19-1-3-20(4-2-19)44(52)53/h1-4,21-27,29-37,45-46,48-51H,5-18,38-42H2,(H,43,47)/t21-,22+,23+,24+,25-,26+,27+,29-,30+,31+,32+,33-,34+,35-,36+,37-/m0/s1

Standard InChI Key:  WMNRPPHWPTUHLV-FJRLEYQISA-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: 976.23

Molecular Weight (Monoisotopic): 975.3421

AlogP: -3.29

#Rotatable Bonds: 27

Polar Surface Area: 379.10

Molecular Species: BASE

HBA: 24

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.16

CX Basic pKa: 9.68

CX LogP: -4.90

CX LogD: -11.87

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: 0.28

References

1. Berkov-Zrihen Y, Green KD, Labby KJ, Feldman M, Garneau-Tsodikova S, Fridman M..  (2013)  Synthesis and evaluation of hetero- and homodimers of ribosome-targeting antibiotics: antimicrobial activity, in vitro inhibition of translation, and drug resistance.,  56  (13): [PMID:23786357] [10.1021/jm400707f]

Source

Source(1):

• Scientific Literature