ID: ALA5195618

Max Phase: Preclinical

Molecular Formula: C100H158N26O28

Molecular Weight: 2172.52

Representations

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

Standard InChI:  InChI=1S/C100H158N26O28/c1-12-55(6)78(91(148)111-52-74(132)112-68(47-59-29-19-17-20-30-59)87(144)119-69(48-60-31-21-18-22-32-60)88(145)116-63(35-28-44-109-98(106)107)83(140)114-61(81(138)58(9)129)34-27-43-108-97(104)105)125-99(10)40-24-15-13-14-16-25-41-100(11,126-90(147)70(49-72(102)130)120-93(150)80(57(8)128)124-89(146)67(46-54(4)5)122-95(99)153)96(154)121-66(45-53(2)3)86(143)115-62(33-23-26-42-101)85(142)123-79(56(7)127)92(149)118-65(37-39-77(136)137)84(141)117-64(36-38-76(134)135)82(139)110-51-75(133)113-71(94(151)152)50-73(103)131/h13-14,17-22,29-32,53-57,61-71,78-80,125,127-128H,12,15-16,23-28,33-52,101H2,1-11H3,(H2,102,130)(H2,103,131)(H,110,139)(H,111,148)(H,112,132)(H,113,133)(H,114,140)(H,115,143)(H,116,145)(H,117,141)(H,118,149)(H,119,144)(H,120,150)(H,121,154)(H,122,153)(H,123,142)(H,124,146)(H,126,147)(H,134,135)(H,136,137)(H,151,152)(H4,104,105,108)(H4,106,107,109)/b14-13+/t55-,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,99-,100-/m0/s1

Standard InChI Key:  NNRZKEKNRURRKJ-CZHRELSKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2172.52

Molecular Weight (Monoisotopic): 2171.1739

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. Korzeniecki C, Priefer R..  (2021)  Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway.,  211  [PMID:33228976] [10.1016/j.ejmech.2020.113006]

Source

Source(1):

• Scientific Literature