ID: ALA5287923

Max Phase: Preclinical

Molecular Formula: C54H68F3N9O6S

Molecular Weight: 1028.26

Representations

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1

Standard InChI:  InChI=1S/C54H68F3N9O6S/c1-30(34-14-16-36(17-15-34)48-32(3)59-29-73-48)61-51(70)44-25-40(67)28-66(44)52(71)49(53(5,6)7)64-46(68)12-10-9-11-13-47(69)65-20-18-35(19-21-65)41-26-42-43(27-45(41)72-8)62-33(4)63-50(42)60-31(2)37-22-38(54(55,56)57)24-39(58)23-37/h14-17,22-24,26-27,29-31,35,40,44,49,67H,9-13,18-21,25,28,58H2,1-8H3,(H,61,70)(H,64,68)(H,60,62,63)/t30-,31+,40+,44-,49+/m0/s1

Standard InChI Key:  IIUMLDLNPGCAPX-GGCSJQPYSA-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: 1028.26

Molecular Weight (Monoisotopic): 1027.4965

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:

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QED Weighted:

Np Likeness Score:

References

1. Zhou Z, Zhou G, Zhou C, Fan Z, Cui R, Li Y, Li R, Gu Y, Li H, Ge Z, Cai X, Jiang B, Wang D, Zheng M, Xu T, Zhang S..  (2023)  Discovery of a Potent, Cooperative, and Selective SOS1 PROTAC ZZ151 with In Vivo Antitumor Efficacy in KRAS-Mutant Cancers.,  66  (6): [PMID:36897932] [10.1021/acs.jmedchem.3c00075]

Source

Source(1):

• Scientific Literature