ID: ALA4102522

Max Phase: Preclinical

Molecular Formula: C44H54Cl2N12O7

Molecular Weight: 933.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Cl)cc(Cl)c1CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C44H54Cl2N12O7/c1-25(53-42(62)37(17-27-21-51-34-13-7-6-12-30(27)34)55-41(61)33(48)20-29-22-50-24-52-29)40(60)57-58(23-31-32(46)18-28(45)19-38(31)65-2)44(64)56-36(16-26-10-4-3-5-11-26)43(63)54-35(39(49)59)14-8-9-15-47/h3-7,10-13,18-19,21-22,24-25,33,35-37,51H,8-9,14-17,20,23,47-48H2,1-2H3,(H2,49,59)(H,50,52)(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,60)/t25-,33-,35-,36+,37+/m0/s1

Standard InChI Key:  FFCDWHFXEUQTHJ-BFWLDDMUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 933.90

Molecular Weight (Monoisotopic): 932.3615

AlogP: 2.26

#Rotatable Bonds: 22

Polar Surface Area: 297.57

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.86

CX Basic pKa: 10.45

CX LogP: 0.48

CX LogD: -2.03

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: -0.19

References

1. Chignen Possi K, Mulumba M, Omri S, Garcia-Ramos Y, Tahiri H, Chemtob S, Ong H, Lubell WD..  (2017)  Influences of Histidine-1 and Azaphenylalanine-4 on the Affinity, Anti-inflammatory, and Antiangiogenic Activities of Azapeptide Cluster of Differentiation 36 Receptor Modulators.,  60  (22): [PMID:29028172] [10.1021/acs.jmedchem.7b01209]

Source

Source(1):

• Scientific Literature