ID: ALA4078542

Max Phase: Preclinical

Molecular Formula: C68H118N22O8S

Molecular Weight: 1403.90

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C68H118N22O8S/c1-42(2)55(26-27-60(72)91)90-68(99)81-37-50(21-15-18-30-71)85-61(92)77-38-51(31-46-33-73-56-24-11-9-22-53(46)56)86-62(93)75-35-48(19-13-16-28-69)83-64(95)79-40-58(43(3)4)88-66(97)78-39-52(32-47-34-74-57-25-12-10-23-54(47)57)87-63(94)76-36-49(20-14-17-29-70)84-65(96)80-41-59(44(5)6)89-67(98)82-45(7)8/h9-12,22-25,33-34,42-45,48-52,55,58-59,73-74H,13-21,26-32,35-41,69-71H2,1-8H3,(H2,72,91)(H2,75,86,93)(H2,76,87,94)(H2,77,85,92)(H2,78,88,97)(H2,79,83,95)(H2,80,84,96)(H2,81,90,99)(H2,82,89,98)/t48-,49-,50-,51-,52-,55+,58+,59+/m0/s1

Standard InChI Key:  DIWHRSBTFARDPW-ZAWIMVIBSA-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: 1403.90

Molecular Weight (Monoisotopic): 1402.9224

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