(S)-N1-((S)-1-((S)-2-((S)-1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl)-2-((S)-2-aminopropanamido)succinamide

ID: ALA2181303

PubChem CID: 71462793

Max Phase: Preclinical

Molecular Formula: C39H64N12O8

Molecular Weight: 829.02

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C39H64N12O8/c1-21(2)17-27(35(56)46-25(13-9-15-45-39(43)44)34(55)47-26(32(42)53)19-24-11-7-6-8-12-24)49-37(58)30-14-10-16-51(30)38(59)29(18-22(3)4)50-36(57)28(20-31(41)52)48-33(54)23(5)40/h6-8,11-12,21-23,25-30H,9-10,13-20,40H2,1-5H3,(H2,41,52)(H2,42,53)(H,46,56)(H,47,55)(H,48,54)(H,49,58)(H,50,57)(H4,43,44,45)/t23-,25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  KLGDCORYGPGHJC-RQKKIUEJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2181303

   H-Ala-Asn-Leu-Pro-Leu-Arg-Phe-NH2

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

Calculated Properties

Molecular Weight: 829.02

Molecular Weight (Monoisotopic): 828.4970

AlogP: -2.29

#Rotatable Bonds: 24

Polar Surface Area: 339.91

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.70

CX Basic pKa: 11.50

CX LogP: -3.28

CX LogD: -5.70

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.03

Np Likeness Score: -0.08

References

1. Nichols R, Bass C, Demers L, Larsen B, Li E, Blewett N, Converso-Baran K, Russell MW, Westfall MV..  (2012)  Structure-activity studies of RFamide-related peptide-1 identify a functional receptor antagonist and novel cardiac myocyte signaling pathway involved in contractile performance.,  55  (17): [PMID:22909119] [10.1021/jm300760m]

Source

Source(1):

• Scientific Literature