ID: ALA607835

Max Phase: Preclinical

Molecular Formula: C60H93N13O10

Molecular Weight: 1156.48

Molecule Type: Protein

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(N)cc2)NC1=O

Standard InChI:  InChI=1S/C60H93N13O10/c1-34(2)30-43-53(76)68-45(32-38-16-10-9-11-17-38)59(82)72-28-14-20-47(72)55(78)70-49(36(5)6)57(80)65-42(19-13-27-62)52(75)67-44(31-35(3)4)54(77)69-46(33-39-22-24-40(63)25-23-39)60(83)73-29-15-21-48(73)56(79)71-50(37(7)8)58(81)64-41(18-12-26-61)51(74)66-43/h9-11,16-17,22-25,34-37,41-50H,12-15,18-21,26-33,61-63H2,1-8H3,(H,64,81)(H,65,80)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  IXYIARVZRHDNLA-SARDKLJWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1156.48

Molecular Weight (Monoisotopic): 1155.7168

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