ID: ALA279185

Max Phase: Preclinical

Molecular Formula: C52H95N31O11

Molecular Weight: 1330.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O

Standard InChI:  InChI=1S/C52H95N31O11/c53-37-33-39(75-24-74-37)83(25-76-33)46-35(86)34(85)36(94-46)45(93)67-17-3-1-2-16-32(84)77-27(11-5-19-69-48(57)58)40(88)79-29(13-7-21-71-50(61)62)42(90)81-31(15-9-23-73-52(65)66)44(92)82-30(14-8-22-72-51(63)64)43(91)80-28(12-6-20-70-49(59)60)41(89)78-26(38(54)87)10-4-18-68-47(55)56/h24-31,34-36,46,85-86H,1-23H2,(H2,54,87)(H,67,93)(H,77,84)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H2,53,74,75)(H4,55,56,68)(H4,57,58,69)(H4,59,60,70)(H4,61,62,71)(H4,63,64,72)(H4,65,66,73)/t26-,27-,28-,29-,30-,31-,34+,35-,36+,46-/m1/s1

Standard InChI Key:  ORTCEQUUKXOFAE-IAUCWQFXSA-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: 1330.54

Molecular Weight (Monoisotopic): 1329.7827

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. Enkvist E, Lavogina D, Raidaru G, Vaasa A, Viil I, Lust M, Viht K, Uri A..  (2006)  Conjugation of adenosine and hexa-(D-arginine) leads to a nanomolar bisubstrate-analog inhibitor of basophilic protein kinases.,  49  (24): [PMID:17125267] [10.1021/jm0605942]

2. Lavogina D, Kalind K, Bredihhina J, Hurt M, Vaasa A, Kasari M, Enkvist E, Raidaru G, Uri A..  (2012)  Conjugates of 5-isoquinolinesulfonylamides and oligo-D-arginine possess high affinity and selectivity towards Rho kinase (ROCK).,  22  (10): [PMID:22521647] [10.1016/j.bmcl.2012.03.101]

Source

Source(1):

• Scientific Literature