ID: ALA610337

Max Phase: Preclinical

Molecular Formula: C62H95N13O11

Molecular Weight: 1198.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1

Standard InChI:  InChI=1S/C62H95N13O11/c1-35(2)31-45-55(79)70-47(33-40-17-11-10-12-18-40)61(85)74-29-15-21-49(74)57(81)72-51(37(5)6)59(83)67-44(20-14-28-64)54(78)69-46(32-36(3)4)56(80)71-48(34-41-23-25-42(26-24-41)65-39(9)76)62(86)75-30-16-22-50(75)58(82)73-52(38(7)8)60(84)66-43(19-13-27-63)53(77)68-45/h10-12,17-18,23-26,35-38,43-52H,13-16,19-22,27-34,63-64H2,1-9H3,(H,65,76)(H,66,84)(H,67,83)(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  IOSUHWROHQGFTD-XVPUUEGOSA-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: 1198.52

Molecular Weight (Monoisotopic): 1197.7274

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