ID: ALA4797624

Max Phase: Preclinical

Molecular Formula: C65H108N16O20S2

Molecular Weight: 1497.80

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)C(C)(C)C)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/C65H108N16O20S2/c1-33(2)27-40(73-53(89)41(28-37-17-11-10-12-18-37)74-56(92)44(31-102)77-54(90)42(29-47(85)86)75-59(95)48(67)34(3)4)52(88)76-43(30-82)55(91)72-39(20-15-23-70-64(68)69)61(97)81-24-16-21-46(81)58(94)79-49(35(5)83)60(96)78-45(32-103-26-25-101-63(100)65(7,8)9)57(93)71-38(19-13-14-22-66)51(87)80-50(36(6)84)62(98)99/h10-12,17-18,33-36,38-46,48-50,82-84,102H,13-16,19-32,66-67H2,1-9H3,(H,71,93)(H,72,91)(H,73,89)(H,74,92)(H,75,95)(H,76,88)(H,77,90)(H,78,96)(H,79,94)(H,80,87)(H,85,86)(H,98,99)(H4,68,69,70)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,46+,48+,49+,50+/m1/s1

Standard InChI Key:  PKFBSWIZSFIPQW-BZSRVZEKSA-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: 1497.80

Molecular Weight (Monoisotopic): 1496.7367

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