((5S,11S,14S)-14-Carbamoyl-5-(3-guanidinopropyl)-13-methyl-3,6,9,12-tetraoxo-4,7,10,13-tetraaza-11H-1(7,3)-indola-2(1,4)-benzenacyclopentadecaphane-11-yl)acetic Acid

ID: ALA4444874

Chembl Id: CHEMBL4444874

PubChem CID: 155517321

Max Phase: Preclinical

Molecular Formula: C31H37N9O7

Molecular Weight: 647.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O

Standard InChI:  InChI=1S/C31H37N9O7/c1-40-23(27(32)44)12-18-14-36-26-19(4-2-5-20(18)26)16-7-9-17(10-8-16)28(45)39-21(6-3-11-35-31(33)34)29(46)37-15-24(41)38-22(30(40)47)13-25(42)43/h2,4-5,7-10,14,21-23,36H,3,6,11-13,15H2,1H3,(H2,32,44)(H,37,46)(H,38,41)(H,39,45)(H,42,43)(H4,33,34,35)/t21-,22-,23-/m0/s1

Standard InChI Key:  BBAPBCFCILVQKM-VABKMULXSA-N

Alternative Forms

1. Parent:

   

   ALA4444874

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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: 647.69

Molecular Weight (Monoisotopic): 647.2816

AlogP: -0.86

#Rotatable Bonds: 7

Polar Surface Area: 265.69

Molecular Species: ZWITTERION

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 11.75

CX LogP: -3.44

CX LogD: -3.44

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: 0.57

References

1. Kemker I, Schnepel C, Schröder DC, Marion A, Sewald N..  (2019)  Cyclization of RGD Peptides by Suzuki-Miyaura Cross-Coupling.,  62  (16): [PMID:31306009] [10.1021/acs.jmedchem.9b00360]

Source

Source(1):

• Scientific Literature