(4R,5S)-4-((S)-3-(5-fluoro-1H-indol-3-yl)-2-((S)-2-(((5-(4-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl)methyl)amino)-5-methylhexanamido)propanamido)-N,5-dimethylheptanamide

ID: ALA5173242

PubChem CID: 168273484

Max Phase: Preclinical

Molecular Formula: C39H54FN7O4

Molecular Weight: 703.90

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H](CCC(=O)NC)NC(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)NC(=O)[C@H](CCC(C)C)NCc1cnn(C)c1-c1ccc(OC)cc1

Standard InChI:  InChI=1S/C39H54FN7O4/c1-8-25(4)32(17-18-36(48)41-5)45-39(50)35(19-27-21-42-33-16-12-29(40)20-31(27)33)46-38(49)34(15-9-24(2)3)43-22-28-23-44-47(6)37(28)26-10-13-30(51-7)14-11-26/h10-14,16,20-21,23-25,32,34-35,42-43H,8-9,15,17-19,22H2,1-7H3,(H,41,48)(H,45,50)(H,46,49)/t25-,32+,34-,35-/m0/s1

Standard InChI Key:  DXDMYQKEGXRPSV-CPJXHTSBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5173242

   ---

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

Calculated Properties

Molecular Weight: 703.90

Molecular Weight (Monoisotopic): 703.4221

AlogP: 5.40

#Rotatable Bonds: 19

Polar Surface Area: 142.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.56

CX Basic pKa: 7.67

CX LogP: 5.06

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.09

Np Likeness Score: -0.47

References

1. Proj M, Bozovičar K, Hrast M, Frlan R, Gobec S..  (2022)  DNA-encoded library screening on two validated enzymes of the peptidoglycan biosynthetic pathway.,  73  [PMID:35917835] [10.1016/j.bmcl.2022.128915]

Source

Source(1):

• Scientific Literature