ID: ALA595771

Max Phase: Preclinical

Molecular Formula: C65H101N13O11

Molecular Weight: 1240.60

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)C)cc2)NC1=O

Standard InChI:  InChI=1S/C65H101N13O11/c1-37(2)33-46-56(81)73-48(35-41-19-13-12-14-20-41)62(87)77-31-17-23-50(77)58(83)75-52(39(5)6)60(85)70-45(22-16-30-67)55(80)72-47(34-38(3)4)57(82)74-49(36-42-25-27-43(28-26-42)68-64(89)65(9,10)11)63(88)78-32-18-24-51(78)59(84)76-53(40(7)8)61(86)69-44(21-15-29-66)54(79)71-46/h12-14,19-20,25-28,37-40,44-53H,15-18,21-24,29-36,66-67H2,1-11H3,(H,68,89)(H,69,86)(H,70,85)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  OADUPTLWMARHDE-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: 1240.60

Molecular Weight (Monoisotopic): 1239.7744

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