ID: ALA5093324

Max Phase: Preclinical

Molecular Formula: C40H71N11O14

Molecular Weight: 930.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C40H71N11O14/c1-11-19(6)30(39(64)45-24(33(42)58)14-28(41)56)50-37(62)27(16-52)48-36(61)25(12-17(2)3)46-35(60)26(13-18(4)5)47-40(65)32(22(9)54)49-29(57)15-43-38(63)31(21(8)53)51-34(59)20(7)44-23(10)55/h17-22,24-27,30-32,52-54H,11-16H2,1-10H3,(H2,41,56)(H2,42,58)(H,43,63)(H,44,55)(H,45,64)(H,46,60)(H,47,65)(H,48,61)(H,49,57)(H,50,62)(H,51,59)/t19-,20-,21+,22+,24-,25-,26-,27-,30-,31-,32-/m0/s1

Standard InChI Key:  MSKIZGRQXUUASB-YDTYMFDWSA-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: 930.07

Molecular Weight (Monoisotopic): 929.5182

AlogP: -5.73

#Rotatable Bonds: 29

Polar Surface Area: 408.77

Molecular Species: NEUTRAL

HBA: 14

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.33

CX Basic pKa:

CX LogP: -6.34

CX LogD: -6.34

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.00

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