ID: ALA4085058

Max Phase: Preclinical

Molecular Formula: C44H56N12O7

Molecular Weight: 865.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1

Standard InChI:  InChI=1S/C44H56N12O7/c1-27(51-42(60)38(21-30-23-49-35-13-7-6-12-33(30)35)53-41(59)34(46)22-31-24-48-26-50-31)40(58)55-56(25-29-15-17-32(63-2)18-16-29)44(62)54-37(20-28-10-4-3-5-11-28)43(61)52-36(39(47)57)14-8-9-19-45/h3-7,10-13,15-18,23-24,26-27,34,36-38,49H,8-9,14,19-22,25,45-46H2,1-2H3,(H2,47,57)(H,48,50)(H,51,60)(H,52,61)(H,53,59)(H,54,62)(H,55,58)/t27-,34-,36-,37+,38+/m0/s1

Standard InChI Key:  SYPISMYHIWNGRQ-AOYGRTCDSA-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: 865.01

Molecular Weight (Monoisotopic): 864.4395

AlogP: 0.96

#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: 10.35

CX Basic pKa: 9.97

CX LogP: -0.68

CX LogD: -3.26

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: -0.15

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