ID: ALA4847511

Max Phase: Preclinical

Molecular Formula: C104H174N24O21

Molecular Weight: 2096.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C104H174N24O21/c1-60(2)51-75(120-93(140)76(52-61(3)4)121-95(142)80(57-83(131)132)122-90(137)71(42-28-34-48-106)117-94(141)79(114-81(129)58-109)56-69-39-25-22-26-40-69)91(138)116-70(41-27-33-47-105)89(136)111-59-82(130)112-66(13)87(134)113-67(14)88(135)115-72(43-29-35-49-107)97(144)127-103(15)45-31-19-17-18-20-32-46-104(16,128-98(145)73(44-30-36-50-108)118-99(146)84(64(9)10)125-96(143)78(54-63(7)8)124-101(103)148)102(149)126-85(65(11)12)100(147)123-77(53-62(5)6)92(139)119-74(86(110)133)55-68-37-23-21-24-38-68/h17-18,21-26,37-40,60-67,70-80,84-85H,19-20,27-36,41-59,105-109H2,1-16H3,(H2,110,133)(H,111,136)(H,112,130)(H,113,134)(H,114,129)(H,115,135)(H,116,138)(H,117,141)(H,118,146)(H,119,139)(H,120,140)(H,121,142)(H,122,137)(H,123,147)(H,124,148)(H,125,143)(H,126,149)(H,127,144)(H,128,145)(H,131,132)/b18-17-/t66-,67-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-,85-,103-,104-/m0/s1

Standard InChI Key:  QMSAKJGDBZTQSZ-VGWBNFCJSA-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: 2096.68

Molecular Weight (Monoisotopic): 2095.3285

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. Liu J, Chen S, Chai XY, Gao F, Wang C, Tang H, Li X, Liu Y, Hu HG..  (2021)  Design, synthesis, and biological evaluation of stapled ascaphin-8 peptides.,  40  [PMID:33932712] [10.1016/j.bmc.2021.116158]

Source

Source(1):

• Scientific Literature