[(3R,9S,12S,15S,18S,21S,27S,30S,33S)-27-(3-Guanidino-propyl)-9,18-diisobutyl-12,15,30-trimethyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decaaza-tricyclo[31.3.0.0(3,7)]hexatriacont-21-yl]-acetic acid

ID: ALA4531123

Chembl Id: CHEMBL4531123

PubChem CID: 155546233

Max Phase: Preclinical

Molecular Formula: C43H71N13O12

Molecular Weight: 962.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C43H71N13O12/c1-21(2)17-27-38(64)49-23(5)34(60)48-24(6)36(62)54-29(18-22(3)4)41(67)56-16-10-13-31(56)42(68)55-15-9-12-30(55)40(66)50-25(7)35(61)52-26(11-8-14-46-43(44)45)37(63)47-20-32(57)51-28(19-33(58)59)39(65)53-27/h21-31H,8-20H2,1-7H3,(H,47,63)(H,48,60)(H,49,64)(H,50,66)(H,51,57)(H,52,61)(H,53,65)(H,54,62)(H,58,59)(H4,44,45,46)/t23-,24-,25-,26-,27-,28-,29-,30-,31+/m0/s1

Standard InChI Key:  AGSIQECJWFDEAR-NGUNKWLVSA-N

Alternative Forms

1. Parent:

   

   ALA4531123

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 962.12

Molecular Weight (Monoisotopic): 961.5345

AlogP: -3.62

#Rotatable Bonds: 10

Polar Surface Area: 372.62

Molecular Species: ZWITTERION

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.06

CX Basic pKa: 11.38

CX LogP: -6.08

CX LogD: -6.08

Aromatic Rings: ┄

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: 0.77

References

1. 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]

Source

Source(1):

• Scientific Literature