ID: ALA5197160

Max Phase: Preclinical

Molecular Formula: C52H70N12O9

Molecular Weight: 1007.21

Representations

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(CC5CCN(C(=O)CCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)c(OC)c2)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C52H70N12O9/c1-3-38-48(55-34-15-27-72-28-16-34)59-49(46(57-38)47(53)67)56-35-7-8-40(42(31-35)71-2)62-21-13-36(14-22-62)61-25-23-60(24-26-61)32-33-11-19-63(20-12-33)44(66)17-29-73-30-18-54-39-6-4-5-37-45(39)52(70)64(51(37)69)41-9-10-43(65)58-50(41)68/h4-8,31,33-34,36,41,54H,3,9-30,32H2,1-2H3,(H2,53,67)(H2,55,56,59)(H,58,65,68)

Standard InChI Key:  OWJOKOMNEUQNLB-UHFFFAOYSA-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: 1007.21

Molecular Weight (Monoisotopic): 1006.5389

AlogP:

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HBA:

HBD:

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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. Ohoka N, Suzuki M, Uchida T, Tsuji G, Tsukumo Y, Yoshida M, Inoue T, Demizu Y, Ohki H, Naito M..  (2022)  Development of Gilteritinib-Based Chimeric Small Molecules that Potently Induce Degradation of FLT3-ITD Protein.,  13  (12.0): [PMID:36518702] [10.1021/acsmedchemlett.2c00402]

Source

Source(1):

• Scientific Literature