(R)-2-{(S)-2-[2-((S)-2-Amino-5-guanidino-pentanoylamino)-acetylamino]-3-carboxy-propionylamino}-3-methyl-butyric acid

ID: ALA345741

Chembl Id: CHEMBL345741

PubChem CID: 44370113

Max Phase: Preclinical

Molecular Formula: C17H31N7O7

Molecular Weight: 445.48

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O

Standard InChI:  InChI=1S/C17H31N7O7/c1-8(2)13(16(30)31)24-15(29)10(6-12(26)27)23-11(25)7-22-14(28)9(18)4-3-5-21-17(19)20/h8-10,13H,3-7,18H2,1-2H3,(H,22,28)(H,23,25)(H,24,29)(H,26,27)(H,30,31)(H4,19,20,21)/t9-,10-,13+/m0/s1

Standard InChI Key:  MDNRBNZIOBQHHK-OUJBWJOFSA-N

Alternative Forms

1. Parent:

   

   ALA345741

   H-Arg-Gly-Asp-D-Val-OH

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: 445.48

Molecular Weight (Monoisotopic): 445.2285

AlogP: -3.33

#Rotatable Bonds: 14

Polar Surface Area: 252.32

Molecular Species: ZWITTERION

HBA: 7

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.49

CX Basic pKa: 11.31

CX LogP: -7.38

CX LogD: -7.52

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.07

Np Likeness Score: 0.53

References

1. Lin N, Zhao M, Wang C, Peng S..  (2002)  Synthesis and antithrombotic activity of carbolinecarboxyl RGD sequence.,  12  (4): [PMID:11844677] [10.1016/s0960-894x(01)00809-5]

Source

Source(1):

• Scientific Literature