ID: ALA4759202

Max Phase: Preclinical

Molecular Formula: C44H78N18O10

Molecular Weight: 1019.22

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CN)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/C44H78N18O10/c1-25(21-48)35(61-37(65)28(49)10-3-5-15-45)41(69)56-26(2)36(64)54-23-34(63)57-30(12-7-17-47)42(70)62-19-9-14-33(62)40(68)60-32(20-27-22-52-24-55-27)39(67)58-29(11-4-6-16-46)38(66)59-31(43(71)72)13-8-18-53-44(50)51/h13,22,24-26,28-30,32-33,35H,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)/b31-13-/t25-,26-,28-,29-,30+,32-,33-,35-/m0/s1

Standard InChI Key:  FWYCMUFYDJSIKO-NQVZSRARSA-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: 1019.22

Molecular Weight (Monoisotopic): 1018.6148

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