JMV 1813

ID: ALA3142371

PubChem CID: 10629787

Max Phase: Preclinical

Molecular Formula: C49H66N12O10

Molecular Weight: 983.14

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)[C@H](N)Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C49H66N12O10/c1-28(2)20-40(49(70)71-4)60-47(68)39(23-32-25-52-27-54-32)56-42(63)26-61-19-11-10-16-37(48(61)69)58-43(64)29(3)55-46(67)38(22-31-24-53-35-15-9-8-14-33(31)35)59-45(66)36(17-18-41(51)62)57-44(65)34(50)21-30-12-6-5-7-13-30/h5-9,12-15,24-25,27-29,34,36-40,53H,10-11,16-23,26,50H2,1-4H3,(H2,51,62)(H,52,54)(H,55,67)(H,56,63)(H,57,65)(H,58,64)(H,59,66)(H,60,68)/t29-,34+,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  LRJRTIDXMDONHY-LUILHGRTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3142371

   methyl (2S)-2-[[(2S)-2-[[2-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-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-met

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: 983.14

Molecular Weight (Monoisotopic): 982.5025

AlogP: -0.33

#Rotatable Bonds: 25

Polar Surface Area: 334.79

Molecular Species: NEUTRAL

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.53

CX Basic pKa: 7.71

CX LogP: -0.97

CX LogD: -1.50

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