ID: ALA4797310

Max Phase: Preclinical

Molecular Formula: C61H106N16O22S2

Molecular Weight: 1479.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CSCCOC(=O)C(C)(C)C)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](CCC(=O)O)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/C61H106N16O22S2/c1-29(2)24-36(70-53(91)40(28-101-23-22-99-59(98)61(7,8)9)74-52(90)39(27-100)73-50(88)37(25-43(83)84)71-55(93)44(63)30(3)4)49(87)72-38(26-78)51(89)69-35(15-12-20-66-60(64)65)57(95)77-21-13-16-41(77)54(92)75-45(31(5)79)56(94)68-34(17-18-42(81)82)47(85)67-33(14-10-11-19-62)48(86)76-46(32(6)80)58(96)97/h29-41,44-46,78-80,100H,10-28,62-63H2,1-9H3,(H,67,85)(H,68,94)(H,69,89)(H,70,91)(H,71,93)(H,72,87)(H,73,88)(H,74,90)(H,75,92)(H,76,86)(H,81,82)(H,83,84)(H,96,97)(H4,64,65,66)/t31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,44+,45+,46+/m1/s1

Standard InChI Key:  IUBCBGWWMDONOP-ZXVKDQEOSA-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: 1479.74

Molecular Weight (Monoisotopic): 1478.7109

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