ID: ALA5094658

Max Phase: Preclinical

Molecular Formula: C52H75N11O9

Molecular Weight: 998.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C52H75N11O9/c1-30(2)25-40(47(68)59-39(45(53)66)27-34-15-10-8-11-16-34)62-51(72)44(32(5)6)63-50(71)41(26-31(3)4)60-49(70)43(29-36-20-22-37(65)23-21-36)61-46(67)38(19-14-24-56-52(54)55)58-48(69)42(57-33(7)64)28-35-17-12-9-13-18-35/h8-13,15-18,20-23,30-32,38-44,65H,14,19,24-29H2,1-7H3,(H2,53,66)(H,57,64)(H,58,69)(H,59,68)(H,60,70)(H,61,67)(H,62,72)(H,63,71)(H4,54,55,56)/t38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  WYTDWRNUHXAMTO-VLOLPVCOSA-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: 998.24

Molecular Weight (Monoisotopic): 997.5749

AlogP: 1.33

#Rotatable Bonds: 29

Polar Surface Area: 328.92

Molecular Species: BASE

HBA: 10

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.54

CX LogP: 1.89

CX LogD: 0.23

Aromatic Rings: 3

Heavy Atoms: 72

QED Weighted: 0.03

Np Likeness Score: 0.09

References

1. Lior Y, Shtriker E, Kahremany S, Lewis EC, Gruzman A..  (2022)  Development of anti-inflammatory peptidomimetics based on the structure of human alpha1-antitrypsin.,  228  [PMID:34763945] [10.1016/j.ejmech.2021.113969]

Source

Source(1):

• Scientific Literature