ID: ALA5204227

Max Phase: Preclinical

Molecular Formula: C50H104N28O10

Molecular Weight: 1257.57

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCN(CCCNC(N)N)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C50H104N28O10/c1-28(70-41(84)32(71-30(3)80)15-8-21-64-46(54)55)39(82)72-34(16-9-22-65-47(56)57)43(86)75-36(18-11-24-67-49(60)61)45(88)76-35(17-10-23-66-48(58)59)44(87)74-33(14-5-7-20-52)42(85)73-31(13-4-6-19-51)40(83)69-27-78(26-12-25-68-50(62)63)77-37(29(2)79)38(53)81/h28-29,31-37,50,68,77,79H,4-27,51-52,62-63H2,1-3H3,(H2,53,81)(H,69,83)(H,70,84)(H,71,80)(H,72,82)(H,73,85)(H,74,87)(H,75,86)(H,76,88)(H4,54,55,64)(H4,56,57,65)(H4,58,59,66)(H4,60,61,67)/t28-,29+,31-,32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  CUOQPACNYWWUOF-XNRQVXKYSA-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: 1257.57

Molecular Weight (Monoisotopic): 1256.8490

AlogP:

#Rotatable Bonds:

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Molecular Species:

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. Osman EEA, Rehemtulla A, Neamati N..  (2022)  Why All the Fury over Furin?,  65  (4.0): [PMID:34340303] [10.1021/acs.jmedchem.1c00518]

Source

Source(1):

• Scientific Literature