ID: ALA4102077

Max Phase: Preclinical

Molecular Formula: C67H117N23O8S

Molecular Weight: 1404.89

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(=S)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/C67H117N23O8S/c1-41(2)56(38-74-59(71)91)88-64(96)77-34-48(20-14-17-27-69)83-60(92)78-36-50(29-45-31-72-54-24-11-9-22-52(45)54)85-62(94)76-35-49(21-15-18-28-70)87-67(99)81-40-58(43(5)6)89-65(97)79-37-51(30-46-32-73-55-25-12-10-23-53(46)55)86-61(93)75-33-47(19-13-16-26-68)84-63(95)80-39-57(42(3)4)90-66(98)82-44(7)8/h9-12,22-25,31-32,41-44,47-51,56-58,72-73H,13-21,26-30,33-40,68-70H2,1-8H3,(H3,71,74,91)(H2,75,86,93)(H2,76,85,94)(H2,77,88,96)(H2,78,83,92)(H2,79,89,97)(H2,80,84,95)(H2,81,87,99)(H2,82,90,98)/t47-,48-,49-,50-,51-,56+,57+,58+/m0/s1

Standard InChI Key:  CTNGVRJBZXNDKB-HYCIEDERSA-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: 1404.89

Molecular Weight (Monoisotopic): 1403.9176

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