ID: ALA4647785

Max Phase: Preclinical

Molecular Formula: C87H138N36O23

Molecular Weight: 2056.29

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C87H138N36O23/c1-45(113-77(140)60-26-15-33-123(60)81(144)58(34-48-16-5-4-6-17-48)119-74(137)54(22-11-29-101-85(93)94)115-75(138)57(35-49-36-104-52-20-8-7-18-50(49)52)118-72(135)51(88)19-9-27-99-83(89)90)71(134)116-55(23-12-30-102-86(95)96)80(143)122-32-14-25-59(122)76(139)111-44-68(133)120-70(47(3)125)79(142)121-69(46(2)124)78(141)112-42-66(131)109-40-64(129)107-38-62(127)105-37-61(126)106-39-63(128)108-41-65(130)110-43-67(132)114-53(21-10-28-100-84(91)92)73(136)117-56(82(145)146)24-13-31-103-87(97)98/h4-8,16-18,20,36,45-47,51,53-60,69-70,104,124-125H,9-15,19,21-35,37-44,88H2,1-3H3,(H,105,127)(H,106,126)(H,107,129)(H,108,128)(H,109,131)(H,110,130)(H,111,139)(H,112,141)(H,113,140)(H,114,132)(H,115,138)(H,116,134)(H,117,136)(H,118,135)(H,119,137)(H,120,133)(H,121,142)(H,145,146)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t45-,46+,47+,51-,53-,54-,55-,56-,57-,58-,59-,60-,69-,70-/m0/s1

Standard InChI Key:  MFPGOUBKSSRDRG-WKAYBPMHSA-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: 2056.29

Molecular Weight (Monoisotopic): 2055.0736

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. Brancaccio D, Di Maro S, Cerofolini L, Giuntini S, Fragai M, Luchinat C, Tomassi S, Limatola A, Russomanno P, Merlino F, Novellino E, Carotenuto A..  (2020)  HOPPI-NMR: Hot-Peptide-Based Screening Assay for Inhibitors of Protein-Protein Interactions by NMR.,  11  (5): [PMID:32435424] [10.1021/acsmedchemlett.9b00620]

Source

Source(1):

• Scientific Literature