JMV 1799

ID: ALA3142377

PubChem CID: 10418476

Max Phase: Preclinical

Molecular Formula: C49H65N11O11

Molecular Weight: 984.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CC(C)C)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)CCc2ccc(O)cc2)C1=O

Standard InChI:  InChI=1S/C49H65N11O11/c1-28(2)21-40(49(70)71-4)59-47(68)39(23-32-25-51-27-53-32)56-43(64)26-60-20-8-7-11-37(48(60)69)57-44(65)29(3)54-46(67)38(22-31-24-52-35-10-6-5-9-34(31)35)58-45(66)36(17-18-41(50)62)55-42(63)19-14-30-12-15-33(61)16-13-30/h5-6,9-10,12-13,15-16,24-25,27-29,36-40,52,61H,7-8,11,14,17-23,26H2,1-4H3,(H2,50,62)(H,51,53)(H,54,67)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,68)/t29-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  SVPHNBMMYLAPKY-AZEINWDJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3142377

   methyl (2S)-2-[[(2S)-2-[[2-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[3-(4-hydroxyphenyl)propanoylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-2-oxoazepan-1-yl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylp

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: 984.12

Molecular Weight (Monoisotopic): 983.4865

AlogP: 0.44

#Rotatable Bonds: 25

Polar Surface Area: 329.00

Molecular Species: NEUTRAL

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 6.53

CX LogP: -0.29

CX LogD: -0.35

Aromatic Rings: 4

Heavy Atoms: 71

QED Weighted: 0.04

Np Likeness Score: -0.20

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