ID: ALA2031892

Max Phase: Preclinical

Molecular Formula: C61H91N17O11

Molecular Weight: 1238.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CN(Cc1ccc2ccccc2c1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CC(N)=O)Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C61H91N17O11/c1-36(2)26-48(58(87)72-47(19-13-25-67-61(65)66)60(89)76-77(33-51(64)80)31-40-20-22-42-14-7-9-16-44(42)28-40)71-53(82)34-78(32-41-21-23-43-15-8-10-17-45(43)29-41)75-55(84)39(6)69-57(86)46(18-11-12-24-62)70-52(81)30-68-56(85)50(35-79)74-59(88)49(27-37(3)4)73-54(83)38(5)63/h7-10,14-17,20-23,28-29,36-39,46-50,79H,11-13,18-19,24-27,30-35,62-63H2,1-6H3,(H2,64,80)(H,68,85)(H,69,86)(H,70,81)(H,71,82)(H,72,87)(H,73,83)(H,74,88)(H,75,84)(H,76,89)(H4,65,66,67)/t38-,39-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  GDFWNMDJNVLKBZ-FWJBCLQGSA-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: 1238.51

Molecular Weight (Monoisotopic): 1237.7084

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. Laurencin M, Legrand B, Duval E, Henry J, Baudy-Floc'h M, Zatylny-Gaudin C, Bondon A..  (2012)  From a marine neuropeptide to antimicrobial pseudopeptides containing aza-β(3)-amino acids: structure and activity.,  55  (5): [PMID:22320306] [10.1021/jm2011595]

Source

Source(1):

• Scientific Literature