ID: ALA4759544

Max Phase: Preclinical

Molecular Formula: C44H78N18O11

Molecular Weight: 1035.22

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@](C)(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(56-40(70)34(32(63)21-48)60-36(66)27(49)10-3-5-15-45)35(65)54-23-33(64)61-44(2,14-9-17-47)42(73)62-19-8-13-31(62)39(69)59-30(20-26-22-52-24-55-26)38(68)57-28(11-4-6-16-46)37(67)58-29(41(71)72)12-7-18-53-43(50)51/h12,22,24-25,27-28,30-32,34,63H,3-11,13-21,23,45-49H2,1-2H3,(H,52,55)(H,54,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)(H,60,66)(H,61,64)(H,71,72)(H4,50,51,53)/b29-12-/t25-,27-,28-,30-,31-,32-,34-,44+/m0/s1

Standard InChI Key:  PTXRPKPPFJZEKE-HISUMNTMSA-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