ID: ALA5194536

Max Phase: Preclinical

Molecular Formula: C42H60N12O13S2

Molecular Weight: 1005.15

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C42H60N12O13S2/c1-21(55)34-39(64)50-26(8-4-12-46-42(44)45)35(60)49-27(10-11-33(58)59)36(61)51-28(14-22-16-47-25-7-3-2-6-24(22)25)40(65)54-13-5-9-31(54)38(63)52-30(41(66)67)20-69-18-23(56)17-68-19-29(37(62)53-34)48-32(57)15-43/h2-3,6-7,16,21,26-31,34,47,55H,4-5,8-15,17-20,43H2,1H3,(H,48,57)(H,49,60)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,58,59)(H,66,67)(H4,44,45,46)/t21-,26+,27+,28+,29+,30+,31+,34+/m1/s1

Standard InChI Key:  RFCZYLBFJKIQNB-HLNWOGFUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1005.15

Molecular Weight (Monoisotopic): 1004.3844

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Gonschorek P, Zorzi A, Maric T, Le Jeune M, Schüttel M, Montagnon M, Gómez-Ojea R, Vollmar DP, Whitfield C, Reymond L, Carle V, Verma H, Schilling O, Hovnanian A, Heinis C..  (2022)  Phage Display Selected Cyclic Peptide Inhibitors of Kallikrein-Related Peptidases 5 and 7 and Their In Vivo Delivery to the Skin.,  65  (14.0): [PMID:35653695] [10.1021/acs.jmedchem.2c00306]

Source

Source(1):

• Scientific Literature