ID: ALA4752635

Max Phase: Preclinical

Molecular Formula: C18H29N5O6S

Molecular Weight: 443.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)[C@@H](N)CCCCN)C[C@@H]2C(=O)NO)cc1

Standard InChI:  InChI=1S/C18H29N5O6S/c1-29-13-5-7-14(8-6-13)30(27,28)23-11-12(10-16(23)18(25)22-26)21-17(24)15(20)4-2-3-9-19/h5-8,12,15-16,26H,2-4,9-11,19-20H2,1H3,(H,21,24)(H,22,25)/t12-,15+,16-/m1/s1

Standard InChI Key:  PUKZZADQXWILCG-UHOFOFEASA-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: 443.53

Molecular Weight (Monoisotopic): 443.1839

AlogP: -1.10

#Rotatable Bonds: 10

Polar Surface Area: 177.08

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.70

CX Basic pKa: 10.21

CX LogP: -2.88

CX LogD: -5.00

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.17

Np Likeness Score: -0.62

References

1. Lenci E,Contini A,Trabocchi A.  (2020)  Discovery of a d-pro-lys peptidomimetic inhibitor of MMP9: Addressing the gelatinase selectivity beyond S1' subsite.,  30  (20.0): [PMID:32768649] [10.1016/j.bmcl.2020.127467]

Source

Source(1):

• Scientific Literature