(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid

ID: ALA5276220

Chembl Id: CHEMBL5276220

Max Phase: Preclinical

Molecular Formula: C37H62N6O7

Molecular Weight: 702.94

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C37H62N6O7/c1-11-24(10)31(43-34(46)29(38)22(6)7)36(48)40-27(18-21(4)5)33(45)42-30(23(8)9)35(47)39-26(17-20(2)3)32(44)41-28(37(49)50)19-25-15-13-12-14-16-25/h12-16,20-24,26-31H,11,17-19,38H2,1-10H3,(H,39,47)(H,40,48)(H,41,44)(H,42,45)(H,43,46)(H,49,50)/t24-,26-,27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  NDCVKTFJMYWCTP-AJJIMLHCSA-N

Alternative Forms

1. Parent:

   

   ALA5276220

   ---

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: 702.94

Molecular Weight (Monoisotopic): 702.4680

AlogP: 2.52

#Rotatable Bonds: 21

Polar Surface Area: 208.82

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.91

CX Basic pKa: 8.21

CX LogP: 1.75

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 0.10

References

1. Zhou J, Li Y, Huang W, Shi W, Qian H..  (2021)  Source and exploration of the peptides used to construct peptide-drug conjugates.,  224  [PMID:34303870] [10.1016/j.ejmech.2021.113712]

Source

Source(1):

• Scientific Literature