ID: ALA4756487

Max Phase: Preclinical

Molecular Formula: C44H78N18O11

Molecular Weight: 1035.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H](CN)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CCCN)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/c1-25(56-41(69)35(33(21-48)73-2)61-37(65)27(49)10-3-5-15-45)36(64)54-23-34(63)57-29(12-7-17-47)42(70)62-19-9-14-32(62)40(68)60-31(20-26-22-52-24-55-26)39(67)58-28(11-4-6-16-46)38(66)59-30(43(71)72)13-8-18-53-44(50)51/h13,22,24-25,27-29,31-33,35H,3-12,14-21,23,45-49H2,1-2H3,(H,52,55)(H,54,64)(H,56,69)(H,57,63)(H,58,67)(H,59,66)(H,60,68)(H,61,65)(H,71,72)(H4,50,51,53)/b30-13-/t25-,27-,28-,29+,31-,32-,33-,35-/m0/s1

Standard InChI Key:  AAKQSIHRLJHEPO-ZJQDFRHKSA-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