ID: ALA4785848

Max Phase: Preclinical

Molecular Formula: C44H78N18O11

Molecular Weight: 1035.22

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](N)CC[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C44H78N18O11/c1-24(48)13-14-29(57-34(64)22-54-36(65)25(2)56-41(70)35(33(63)20-47)61-37(66)27(49)9-3-5-15-45)42(71)62-18-8-12-32(62)40(69)60-31(19-26-21-52-23-55-26)39(68)58-28(10-4-6-16-46)38(67)59-30(43(72)73)11-7-17-53-44(50)51/h11,21,23-25,27-29,31-33,35,63H,3-10,12-20,22,45-49H2,1-2H3,(H,52,55)(H,54,65)(H,56,70)(H,57,64)(H,58,68)(H,59,67)(H,60,69)(H,61,66)(H,72,73)(H4,50,51,53)/b30-11-/t24-,25-,27-,28-,29+,31-,32-,33-,35-/m0/s1

Standard InChI Key:  LPSYVDLVOJKQBO-JBQKQESPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1035.22

Molecular Weight (Monoisotopic): 1034.6097

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. Loza E,Sarciaux M,Ikaunieks M,Katkevics M,Kukosha T,Trufilkina N,Ryabova V,Shubin K,Pantel L,Serri M,Huseby DL,Cao S,Yadav K,Hjort K,Hughes D,Gualtieri M,Suna E,Racine E.  (2020)  Structure-activity relationship studies on the inhibition of the bacterial translation of novel Odilorhabdins analogues.,  28  (11): [PMID:32279921] [10.1016/j.bmc.2020.115469]

Source

Source(1):

• Scientific Literature