JMV 1693

ID: ALA3142380

PubChem CID: 90662939

Max Phase: Preclinical

Molecular Formula: C48H65N13O10

Molecular Weight: 984.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O)C(=O)NO

Standard InChI:  InChI=1S/C48H65N13O10/c1-27(2)19-37(47(69)60-71)58-46(68)39(22-31-24-51-26-53-31)55-41(63)25-61-18-10-9-15-36(48(61)70)57-42(64)28(3)54-45(67)38(21-30-23-52-34-14-8-7-13-32(30)34)59-44(66)35(16-17-40(50)62)56-43(65)33(49)20-29-11-5-4-6-12-29/h4-8,11-14,23-24,26-28,33,35-39,52,71H,9-10,15-22,25,49H2,1-3H3,(H2,50,62)(H,51,53)(H,54,67)(H,55,63)(H,56,65)(H,57,64)(H,58,68)(H,59,66)(H,60,69)/t28-,33+,35-,36-,37+,38-,39-/m0/s1

Standard InChI Key:  FARKOIUETYEQIK-IUIIMGSPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3142380

   (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 984.13

Molecular Weight (Monoisotopic): 983.4977

AlogP: -1.00

#Rotatable Bonds: 25

Polar Surface Area: 357.82

Molecular Species: BASE

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.77

CX Basic pKa: 13.49

CX LogP: -2.19

CX LogD: -2.47

Aromatic Rings: 4

Heavy Atoms: 71

QED Weighted: 0.03

Np Likeness Score: -0.19

References

1. Cristau M, Devin C, Oiry C, Chaloin O, Amblard M, Bernad N, Heitz A, Fehrentz JA, Martinez J..  (2000)  Synthesis and biological evaluation of bombesin constrained analogues.,  43  (12): [PMID:10882361] [10.1021/jm990942i]

Source

Source(1):

• Scientific Literature