ID: ALA5092150

Max Phase: Preclinical

Molecular Formula: C38H56N14O12

Molecular Weight: 900.95

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C38H56N14O12/c1-19(47-35(62)25(4-3-13-44-38(41)42)50-36(63)27(48-20(2)53)14-21-5-7-23(54)8-6-21)33(60)52-28(15-22-16-43-18-46-22)37(64)51-26(9-11-29(39)55)34(61)45-17-30(56)49-24(32(40)59)10-12-31(57)58/h5-8,16,18-19,24-28,54H,3-4,9-15,17H2,1-2H3,(H2,39,55)(H2,40,59)(H,43,46)(H,45,61)(H,47,62)(H,48,53)(H,49,56)(H,50,63)(H,51,64)(H,52,60)(H,57,58)(H4,41,42,44)/t19-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  RHAIHGCXUIGQLX-LXLNESOMSA-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: 900.95

Molecular Weight (Monoisotopic): 900.4202

AlogP: -5.16

#Rotatable Bonds: 28

Polar Surface Area: 437.99

Molecular Species: ZWITTERION

HBA: 13

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.96

CX Basic pKa: 11.58

CX LogP: -8.53

CX LogD: -8.56

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: 0.05

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