N-((9S,12S,15S,Z)-3,6-bis(2-amino-1-hydroxyethyl)-15-(2-aminoethyl)-18-ethylidene-9-(3-guanidinopropyl)-22-hydroxy-12-isobutyl-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl)-4-p-tolylbutanamide

ID: ALA4875330

PubChem CID: 164628652

Max Phase: Preclinical

Molecular Formula: C43H74N14O10

Molecular Weight: 947.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C1\NC(=O)C(NC(=O)CCCc2ccc(C)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C43H74N14O10/c1-5-27-37(62)54-29(15-16-44)39(64)52-26(18-23(2)3)21-50-28(9-7-17-49-43(47)48)38(63)56-35(31(59)20-46)42(67)57-34(30(58)19-45)40(65)51-22-32(60)36(41(66)53-27)55-33(61)10-6-8-25-13-11-24(4)12-14-25/h5,11-14,23,26,28-32,34-36,50,58-60H,6-10,15-22,44-46H2,1-4H3,(H,51,65)(H,52,64)(H,53,66)(H,54,62)(H,55,61)(H,56,63)(H,57,67)(H4,47,48,49)/b27-5-/t26-,28-,29-,30?,31?,32?,34?,35?,36?/m0/s1

Standard InChI Key:  JIDWTQRYPSOBMP-ZVJXASMXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875330

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 947.15

Molecular Weight (Monoisotopic): 946.5712

AlogP: -5.49

#Rotatable Bonds: 17

Polar Surface Area: 416.38

Molecular Species: BASE

HBA: 15

HBD: 17

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 21

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.93

CX Basic pKa: 11.88

CX LogP: -6.39

CX LogD: -14.05

Aromatic Rings: 1

Heavy Atoms: 67

QED Weighted: 0.03

Np Likeness Score: 0.78

References

1. Takiguchi S, Homma H, Fujisawa T, Hirota-Takahata Y, Ono Y, Kizuka M, Ishii Y, Yoshimura S, Nishi T..  (2021)  Syntheses and antimicrobial activities of ogipeptin derivatives.,  42  [PMID:33964447] [10.1016/j.bmcl.2021.128093]

Source

Source(1):

• Scientific Literature