ID: ALA2332369

Max Phase: Preclinical

Molecular Formula: C43H77N15O17

Molecular Weight: 1076.18

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C43H77N15O17/c1-18(2)13-24(35(68)51-23(10-8-12-50-43(47)48)34(67)58-32(21(6)61)41(74)75)53-39(72)28(17-59)56-38(71)26(15-29(62)63)54-36(69)25(14-19(3)4)52-37(70)27(16-30(64)65)55-40(73)31(20(5)60)57-33(66)22(44)9-7-11-49-42(45)46/h18-28,31-32,59-61H,7-17,44H2,1-6H3,(H,51,68)(H,52,70)(H,53,72)(H,54,69)(H,55,73)(H,56,71)(H,57,66)(H,58,67)(H,62,63)(H,64,65)(H,74,75)(H4,45,46,49)(H4,47,48,50)/t20-,21-,22+,23+,24+,25+,26+,27+,28+,31+,32+/m1/s1

Standard InChI Key:  OVWLEYOBFMGNDC-KTTVMVHHSA-N

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

Properties

Molecular Weight: 1076.18

Molecular Weight (Monoisotopic): 1075.5622

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. Bochen A, Marelli UK, Otto E, Pallarola D, Mas-Moruno C, Di Leva FS, Boehm H, Spatz JP, Novellino E, Kessler H, Marinelli L..  (2013)  Biselectivity of isoDGR peptides for fibronectin binding integrin subtypes α5β1 and αvβ6: conformational control through flanking amino acids.,  56  (4): [PMID:23362923] [10.1021/jm301221x]

2. Reichart F, Maltsev OV, Kapp TG, Räder AFB, Weinmüller M, Marelli UK, Notni J, Wurzer A, Beck R, Wester HJ, Steiger K, Di Maro S, Di Leva FS, Marinelli L, Nieberler M, Reuning U, Schwaiger M, Kessler H..  (2019)  Selective Targeting of Integrin αvβ8 by a Highly Active Cyclic Peptide.,  62  (4): [PMID:30657681] [10.1021/acs.jmedchem.8b01588]

3. Meena CL, Singh D, Weinmüller M, Reichart F, Dangi A, Marelli UK, Zahler S, Sanjayan GJ..  (2020)  Novel cilengitide-based cyclic RGD peptides as αvβ₃ integrin inhibitors.,  30  (8): [PMID:32094009] [10.1016/j.bmcl.2020.127039]

4. Tomassi S, D'Amore VM, Di Leva FS, Vannini A, Quilici G, Weinmüller M, Reichart F, Amato J, Romano B, Izzo AA, Di Maro S, Novellino E, Musco G, Gianni T, Kessler H, Marinelli L..  (2021)  Halting the Spread of Herpes Simplex Virus-1: The Discovery of an Effective Dual αvβ6/αvβ8 Integrin Ligand.,  64  (10.0): [PMID:33961417] [10.1021/acs.jmedchem.1c00533]

Source

Source(1):

• Scientific Literature