(4S)-5-[[(1S,2S)-1-[[(1S)-2-[[(1R)-5-amino-1-carbamoyl-pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S)-2-[[(2S)-6-[[(3R)-3-[6-[[(2S,3S,4R,5R)-5-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]amino]hexanoylamino]-3-carboxy-propanoyl]amino]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoicacid

ID: ALA5199572

PubChem CID: 168290713

Max Phase: Preclinical

Molecular Formula: C60H100IN23O19

Molecular Weight: 1574.51

Names and Identifiers

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)O

Standard InChI:  InChI=1S/C60H100IN23O19/c1-28(63)49(93)79-34(15-11-23-72-59(66)67)52(96)80-33(14-7-10-21-70-39(87)25-37(58(101)102)77-38(86)17-5-4-9-22-71-56(100)45-43(90)44(91)57(103-45)84-26-31(61)41-46(64)74-27-75-48(41)84)51(95)81-35(16-12-24-73-60(68)69)53(97)82-36(18-19-40(88)89)54(98)83-42(30(3)85)55(99)76-29(2)50(94)78-32(47(65)92)13-6-8-20-62/h26-30,32-37,42-45,57,85,90-91H,4-25,62-63H2,1-3H3,(H2,65,92)(H,70,87)(H,71,100)(H,76,99)(H,77,86)(H,78,94)(H,79,93)(H,80,96)(H,81,95)(H,82,97)(H,83,98)(H,88,89)(H,101,102)(H2,64,74,75)(H4,66,67,72)(H4,68,69,73)/t28-,29-,30-,32+,33-,34-,35-,36-,37+,42-,43-,44+,45-,57+/m0/s1

Standard InChI Key:  VLQCYJWETPLOAT-YHLDCJFRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5199572

   ---

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: 1574.51

Molecular Weight (Monoisotopic): 1573.6611

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H..  (2021)  Recent advances in development of hetero-bivalent kinase inhibitors.,  216  [PMID:33730624] [10.1016/j.ejmech.2021.113318]

Source

Source(1):

• Scientific Literature