ID: ALA4784729

Max Phase: Preclinical

Molecular Formula: C71H112N16O20S2

Molecular Weight: 1573.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCCOC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C71H112N16O20S2/c1-37(2)31-46(79-59(95)47(32-41-17-11-10-12-18-41)80-62(98)50(35-108)83-60(96)48(33-53(91)92)81-65(101)54(73)38(3)4)58(94)82-49(34-88)61(97)78-45(20-15-27-76-70(74)75)67(103)87-28-16-21-52(87)64(100)85-55(39(5)89)66(102)84-51(36-109-30-29-107-69(106)42-22-24-43(25-23-42)71(7,8)9)63(99)77-44(19-13-14-26-72)57(93)86-56(40(6)90)68(104)105/h10-12,17-18,22-25,37-40,44-52,54-56,88-90,108H,13-16,19-21,26-36,72-73H2,1-9H3,(H,77,99)(H,78,97)(H,79,95)(H,80,98)(H,81,101)(H,82,94)(H,83,96)(H,84,102)(H,85,100)(H,86,93)(H,91,92)(H,104,105)(H4,74,75,76)/t39-,40-,44+,45+,46+,47+,48+,49+,50+,51+,52+,54+,55+,56+/m1/s1

Standard InChI Key:  MUVGCUQKZSAFPT-LQKBUVLVSA-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: 1573.90

Molecular Weight (Monoisotopic): 1572.7680

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. Yang, Sung-Hyun, Clemett, Connor A., Brimble, Margaret A., O'Carroll, Simon J., Harris, Paul W. R..  (2020)  Synthesis and biological evaluation of S-lipidated lipopeptides of a connexin 43 channel inhibitory peptide,  11  (9): [PMID:33479696] [10.1039/d0md00172d]

Source

Source(1):

• Scientific Literature