ID: ALA4800039

Max Phase: Preclinical

Molecular Formula: C29H40BrN9O7

Molecular Weight: 706.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2c[nH]c3c(Br)cccc23)C(=O)N1C

Standard InChI:  InChI=1S/C29H40BrN9O7/c1-14(2)24-27(45)37-18(8-5-9-33-29(31)32)25(43)35-13-21(40)36-19(11-22(41)42)26(44)38-20(28(46)39(24)3)10-15-12-34-23-16(15)6-4-7-17(23)30/h4,6-7,12,14,18-20,24,34H,5,8-11,13H2,1-3H3,(H,35,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)(H4,31,32,33)/t18-,19-,20+,24-/m0/s1

Standard InChI Key:  RTHTZKFWJRGDKZ-KTIHBUSBSA-N

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

Properties

Molecular Weight: 706.60

Molecular Weight (Monoisotopic): 705.2234

AlogP: -0.72

#Rotatable Bonds: 9

Polar Surface Area: 251.70

Molecular Species: ZWITTERION

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.02

CX Basic pKa: 11.90

CX LogP: -2.81

CX LogD: -2.81

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: 0.95

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