2-((2S,5R,8S,11S)-5-((7-fluoro-1H-indol-3-yl)methyl)-11-(3-guanidinopropyl)-8-isopropyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

ID: ALA4782291

PubChem CID: 162664264

Max Phase: Preclinical

Molecular Formula: C28H38FN9O7

Molecular Weight: 631.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3c(F)cccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C28H38FN9O7/c1-13(2)22-27(45)36-17(7-4-8-32-28(30)31)24(42)34-12-20(39)35-19(10-21(40)41)25(43)37-18(26(44)38-22)9-14-11-33-23-15(14)5-3-6-16(23)29/h3,5-6,11,13,17-19,22,33H,4,7-10,12H2,1-2H3,(H,34,42)(H,35,39)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H4,30,31,32)/t17-,18+,19-,22-/m0/s1

Standard InChI Key:  FDEYYGVHDVBTNW-WEMPKCCASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4782291

   ---

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: 631.67

Molecular Weight (Monoisotopic): 631.2878

AlogP: -1.69

#Rotatable Bonds: 9

Polar Surface Area: 260.49

Molecular Species: ZWITTERION

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.98

CX Basic pKa: 11.92

CX LogP: -3.66

CX LogD: -3.66

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: 0.83

References

1. Kemker I,Schröder DC,Feiner RC,Müller KM,Marion A,Sewald N.  (2021)  Tuning the Biological Activity of RGD Peptides with Halotryptophans†.,  64  (1.0): [PMID:33356253] [10.1021/acs.jmedchem.0c01536]

Source

Source(1):

• Scientific Literature