ID: ALA2146966

Max Phase: Preclinical

Molecular Formula: C62H98N14O10

Molecular Weight: 1199.55

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C62H98N14O10/c1-61(2,3)37-47-55(81)67-41(23-13-29-63)51(77)71-45(35-39-19-9-7-10-20-39)59(85)76-34-18-28-50(76)58(84)70-44(26-16-32-66)54(80)74-48(38-62(4,5)6)56(82)68-42(24-14-30-64)52(78)72-46(36-40-21-11-8-12-22-40)60(86)75-33-17-27-49(75)57(83)69-43(25-15-31-65)53(79)73-47/h7-12,19-22,41-50H,13-18,23-38,63-66H2,1-6H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1

Standard InChI Key:  HLAPMLZLLMPSCE-XNNAEKOYSA-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: 1199.55

Molecular Weight (Monoisotopic): 1198.7590

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. Kapoerchan VV, Knijnenburg AD, Keizer P, Spalburg E, de Neeling AJ, Mars-Groenendijk RH, Noort D, Otero JM, Llamas-Saiz AL, van Raaij MJ, van der Marel GA, Overkleeft HS, Overhand M..  (2012)  'Inverted' analogs of the antibiotic gramicidin S with an improved biological profile.,  20  (20): [PMID:22989907] [10.1016/j.bmc.2012.08.038]

Source

Source(1):

• Scientific Literature