ID: ALA595770

Max Phase: Preclinical

Molecular Formula: C80H107N13O11

Molecular Weight: 1426.82

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(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)NC1=O

Standard InChI:  InChI=1S/C80H107N13O11/c1-49(2)45-61-71(96)88-63(47-53-25-13-9-14-26-53)77(102)92-43-23-35-65(92)73(98)90-67(51(5)6)75(100)85-60(34-22-42-82)70(95)87-62(46-50(3)4)72(97)89-64(78(103)93-44-24-36-66(93)74(99)91-68(52(7)8)76(101)84-59(33-21-41-81)69(94)86-61)48-54-37-39-58(40-38-54)83-79(104)80(55-27-15-10-16-28-55,56-29-17-11-18-30-56)57-31-19-12-20-32-57/h9-20,25-32,37-40,49-52,59-68H,21-24,33-36,41-48,81-82H2,1-8H3,(H,83,104)(H,84,101)(H,85,100)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,91,99)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  AKTAELPUIOOJKK-WVRXEKPCSA-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: 1426.82

Molecular Weight (Monoisotopic): 1425.8213

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