N-((6R,9R,19R)-1,23-diamino-6-carbamoyl-9-(3-guanidinopropyl)-1-imino-8,11,18-trioxo-2,7,10,17-tetraazatricosan-19-yl)-8-(4-(isoquinolin-5-ylsulfonyl)-1,4-diazepan-1-yl)octanamide

ID: ALA2023842

PubChem CID: 70687790

Max Phase: Preclinical

Molecular Formula: C46H79N15O7S

Molecular Weight: 986.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O

Standard InChI:  InChI=1S/C46H79N15O7S/c47-23-8-7-16-37(43(65)54-24-9-4-6-21-41(63)58-38(18-13-26-56-46(51)52)44(66)59-36(42(48)64)17-12-25-55-45(49)50)57-40(62)20-5-2-1-3-10-28-60-29-14-30-61(32-31-60)69(67,68)39-19-11-15-34-33-53-27-22-35(34)39/h11,15,19,22,27,33,36-38H,1-10,12-14,16-18,20-21,23-26,28-32,47H2,(H2,48,64)(H,54,65)(H,57,62)(H,58,63)(H,59,66)(H4,49,50,55)(H4,51,52,56)/t36-,37-,38-/m1/s1

Standard InChI Key:  XJVDVWLKPCDPAA-UJTUJTOWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2023842

   N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide

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

Calculated Properties

Molecular Weight: 986.30

Molecular Weight (Monoisotopic): 985.6008

AlogP: 0.54

#Rotatable Bonds: 34

Polar Surface Area: 362.82

Molecular Species: BASE

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.26

CX Basic pKa: 11.86

CX LogP: -1.99

CX LogD: -9.69

Aromatic Rings: 2

Heavy Atoms: 69

QED Weighted: 0.03

Np Likeness Score: -0.58

References

1. 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