ID: ALA5287216

Max Phase: Preclinical

Molecular Formula: C51H78N10O12

Molecular Weight: 1023.24

Representations

Canonical SMILES:  CC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OCc3ccn(C)n3)cc2)C(=O)N[C@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O

Standard InChI:  InChI=1S/C51H78N10O12/c1-12-29(7)41-51(71)73-31(9)42(57-45(65)35(18-20-39(52)62)53-44(64)28(5)6)48(68)55-37(24-27(3)4)46(66)54-36-19-21-40(63)61(49(36)69)43(30(8)13-2)50(70)60(11)38(47(67)56-41)25-32-14-16-34(17-15-32)72-26-33-22-23-59(10)58-33/h14-17,22-23,27-31,35-38,40-43,63H,12-13,18-21,24-26H2,1-11H3,(H2,52,62)(H,53,64)(H,54,66)(H,55,68)(H,56,67)(H,57,65)/t29-,30-,31-,35+,36+,37+,38+,40-,41-,42+,43+/m1/s1

Standard InChI Key:  ICZCHEKIZMGPJL-RWHDRLJZSA-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: 1023.24

Molecular Weight (Monoisotopic): 1022.5801

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. Chen QY, Luo D, Seabra GM, Luesch H..  (2020)  Ahp-Cyclodepsipeptides as tunable inhibitors of human neutrophil elastase and kallikrein 7: Total synthesis of tutuilamide A, serine protease selectivity profile and comparison with lyngbyastatin 7.,  28  (23.0): [PMID:33002682] [10.1016/j.bmc.2020.115756]

Source

Source(1):

• Scientific Literature