ID: ALA4104865

Max Phase: Preclinical

Molecular Formula: C68H119N23O8

Molecular Weight: 1386.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NC(=O)N[C@H](CNC(=N)N[C@@H](CCCCN)CCC(=O)N[C@H](CNC(=O)N[C@H](CNC(=O)N[C@@H](CCCCN)CNC(=O)N[C@H](CNC(=O)N[C@@H](CCCCN)CNC(=O)N[C@H](CNC(N)=O)C(C)C)Cc1c[nH]c2ccccc12)C(C)C)Cc1c[nH]c2ccccc12)C(C)C

Standard InChI:  InChI=1S/C68H119N23O8/c1-42(2)57(91-68(99)83-45(7)8)39-76-61(72)85-48(19-13-16-28-69)26-27-60(92)84-51(31-46-33-74-55-24-11-9-22-53(46)55)37-81-67(98)90-59(44(5)6)41-82-65(96)87-49(20-14-17-29-70)35-78-64(95)88-52(32-47-34-75-56-25-12-10-23-54(47)56)38-80-63(94)86-50(21-15-18-30-71)36-79-66(97)89-58(43(3)4)40-77-62(73)93/h9-12,22-25,33-34,42-45,48-52,57-59,74-75H,13-21,26-32,35-41,69-71H2,1-8H3,(H,84,92)(H3,72,76,85)(H3,73,77,93)(H2,78,88,95)(H2,79,89,97)(H2,80,86,94)(H2,81,90,98)(H2,82,87,96)(H2,83,91,99)/t48-,49-,50-,51-,52-,57+,58+,59+/m0/s1

Standard InChI Key:  UOOHAJUPGKYXBN-JZOXCTCKSA-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: 1386.85

Molecular Weight (Monoisotopic): 1385.9612

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. Antunes S, Corre JP, Mikaty G, Douat C, Goossens PL, Guichard G..  (2017)  Effect of replacing main-chain ureas with thiourea and guanidinium surrogates on the bactericidal activity of membrane active oligourea foldamers.,  25  (16): [PMID:28687228] [10.1016/j.bmc.2017.04.040]

Source

Source(1):

• Scientific Literature