ID: ALA608126

Max Phase: Preclinical

Molecular Formula: C64H99N13O11

Molecular Weight: 1226.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(=O)C(C)C)cc2)NC1=O

Standard InChI:  InChI=1S/C64H99N13O11/c1-36(2)32-46-57(81)72-48(34-41-18-12-11-13-19-41)63(87)76-30-16-22-50(76)59(83)74-52(38(5)6)61(85)69-45(21-15-29-66)56(80)71-47(33-37(3)4)58(82)73-49(35-42-24-26-43(27-25-42)67-54(78)40(9)10)64(88)77-31-17-23-51(77)60(84)75-53(39(7)8)62(86)68-44(20-14-28-65)55(79)70-46/h11-13,18-19,24-27,36-40,44-53H,14-17,20-23,28-35,65-66H2,1-10H3,(H,67,78)(H,68,86)(H,69,85)(H,70,79)(H,71,80)(H,72,81)(H,73,82)(H,74,83)(H,75,84)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  XKPJOSUKKNRHPF-XBJFMILWSA-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: 1226.58

Molecular Weight (Monoisotopic): 1225.7587

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. van der Knaap M, Engels E, Busscher HJ, Otero JM, Llamas-Saiz AL, van Raaij MJ, Mars-Groenendijk RH, Noort D, van der Marel GA, Overkleeft HS, Overhand M..  (2009)  Synthesis and biological evaluation of asymmetric gramicidin S analogues containing modified D-phenylalanine residues.,  17  (17): [PMID:19674904] [10.1016/j.bmc.2009.07.042]

Source

Source(1):

• Scientific Literature